PubChemLite - Nsc669442 (C23H25N3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C=C/2\CN(CC3=C2NC(=S)NC3C4=CC=C(C=C4)C)C

InChI

InChI=1S/C23H25N3S/c1-15-4-8-17(9-5-15)12-19-13-26(3)14-20-21(24-23(27)25-22(19)20)18-10-6-16(2)7-11-18/h4-12,21H,13-14H2,1-3H3,(H2,24,25,27)/b19-12+

InChIKey

SDOOTLZSUVDCHE-XDHOZWIPSA-N

Compound name

(8E)-6-methyl-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

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]+	376.18418	193.1
[M+Na]+	398.16612	200.2
[M-H]-	374.16962	196.1
[M+NH4]+	393.21072	201.5
[M+K]+	414.14006	189.4
[M+H-H2O]+	358.17416	183.1
[M+HCOO]-	420.17510	198.3
[M+CH3COO]-	434.19075	199.8
[M+Na-2H]-	396.15157	190.5
[M]+	375.17635	186.9
[M]-	375.17745	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.18418

193.1

[M+Na]+

398.16612

200.2

[M-H]-

374.16962

196.1

[M+NH4]+

393.21072

201.5

[M+K]+

414.14006

189.4

[M+H-H2O]+

358.17416

183.1

[M+HCOO]-

420.17510

198.3

[M+CH3COO]-

434.19075

199.8

[M+Na-2H]-

396.15157

190.5

[M]+

375.17635

186.9

[M]-

375.17745

186.9

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

Nsc669442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe