PubChemLite - 2-(allylamino)-3-[(z)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C22H24N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)NCC=C

InChI

InChI=1S/C22H24N4O2S2/c1-3-11-23-18-16(20(27)25-12-7-8-14(2)19(25)24-18)13-17-21(28)26(22(29)30-17)15-9-5-4-6-10-15/h3,7-8,12-13,15,23H,1,4-6,9-11H2,2H3/b17-13-

InChIKey

WPAQUCJBQVSGJP-LGMDPLHJSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	441.14134	204.1
[M+Na]+	463.12328	211.9
[M-H]-	439.12678	209.6
[M+NH4]+	458.16788	213.1
[M+K]+	479.09722	202.1
[M+H-H2O]+	423.13132	195.9
[M+HCOO]-	485.13226	208.9
[M+CH3COO]-	499.14791	211.0
[M+Na-2H]-	461.10873	198.6
[M]+	440.13351	202.6
[M]-	440.13461	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.14134

204.1

[M+Na]+

463.12328

211.9

[M-H]-

439.12678

209.6

[M+NH4]+

458.16788

213.1

[M+K]+

479.09722

202.1

[M+H-H2O]+

423.13132

195.9

[M+HCOO]-

485.13226

208.9

[M+CH3COO]-

499.14791

211.0

[M+Na-2H]-

461.10873

198.6

[M]+

440.13351

202.6

[M]-

440.13461

202.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(allylamino)-3-[(z)-(3-cyclohexyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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