PubChemLite - 2-(allylamino)-3-[(z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C23H20N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)NCC=C

InChI

InChI=1S/C23H20N4O2S2/c1-3-11-24-19-17(21(28)26-12-7-8-15(2)20(26)25-19)13-18-22(29)27(23(30)31-18)14-16-9-5-4-6-10-16/h3-10,12-13,24H,1,11,14H2,2H3/b18-13-

InChIKey

MKULYBRWXCBZOC-AQTBWJFISA-N

Compound name

(5Z)-3-benzyl-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]+	449.11006	206.6
[M+Na]+	471.09200	217.0
[M-H]-	447.09550	213.3
[M+NH4]+	466.13660	215.5
[M+K]+	487.06594	206.2
[M+H-H2O]+	431.10004	198.0
[M+HCOO]-	493.10098	215.2
[M+CH3COO]-	507.11663	214.6
[M+Na-2H]-	469.07745	203.1
[M]+	448.10223	209.3
[M]-	448.10333	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.11006

206.6

[M+Na]+

471.09200

217.0

[M-H]-

447.09550

213.3

[M+NH4]+

466.13660

215.5

[M+K]+

487.06594

206.2

[M+H-H2O]+

431.10004

198.0

[M+HCOO]-

493.10098

215.2

[M+CH3COO]-

507.11663

214.6

[M+Na-2H]-

469.07745

203.1

[M]+

448.10223

209.3

[M]-

448.10333

209.3

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-benzyl-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

Patent stripe