PubChemLite - 2-(allylamino)-9-methyl-3-{(z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C24H22N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=CC=C4)NCC=C

InChI

InChI=1S/C24H22N4O2S2/c1-3-12-25-20-18(22(29)27-13-7-8-16(2)21(27)26-20)15-19-23(30)28(24(31)32-19)14-11-17-9-5-4-6-10-17/h3-10,13,15,25H,1,11-12,14H2,2H3/b19-15-

InChIKey

HVCLWDPWOARGIX-CYVLTUHYSA-N

Compound name

(5Z)-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-phenylethyl)-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]+	463.12568	210.4
[M+Na]+	485.10762	220.3
[M-H]-	461.11112	216.9
[M+NH4]+	480.15222	218.7
[M+K]+	501.08156	209.4
[M+H-H2O]+	445.11566	201.6
[M+HCOO]-	507.11660	218.7
[M+CH3COO]-	521.13225	217.9
[M+Na-2H]-	483.09307	206.5
[M]+	462.11785	213.4
[M]-	462.11895	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12568

210.4

[M+Na]+

485.10762

220.3

[M-H]-

461.11112

216.9

[M+NH4]+

480.15222

218.7

[M+K]+

501.08156

209.4

[M+H-H2O]+

445.11566

201.6

[M+HCOO]-

507.11660

218.7

[M+CH3COO]-

521.13225

217.9

[M+Na-2H]-

483.09307

206.5

[M]+

462.11785

213.4

[M]-

462.11895

213.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe