PubChemLite - 361994-67-4 (C25H30N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C\4/C(=O)N(C(=S)S4)C5CCCCC5

InChI

InChI=1S/C25H30N4O2S2/c1-16-10-13-27(14-11-16)22-19(23(30)28-12-6-7-17(2)21(28)26-22)15-20-24(31)29(25(32)33-20)18-8-4-3-5-9-18/h6-7,12,15-16,18H,3-5,8-11,13-14H2,1-2H3/b20-15-

InChIKey

CEILSHGKDWRDPK-HKWRFOASSA-N

Compound name

(5Z)-3-cyclohexyl-5-[[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[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]+	483.18831	216.5
[M+Na]+	505.17025	222.9
[M-H]-	481.17375	222.8
[M+NH4]+	500.21485	222.4
[M+K]+	521.14419	213.5
[M+H-H2O]+	465.17829	207.1
[M+HCOO]-	527.17923	215.5
[M+CH3COO]-	541.19488	221.5
[M+Na-2H]-	503.15570	207.3
[M]+	482.18048	211.7
[M]-	482.18158	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18831

216.5

[M+Na]+

505.17025

222.9

[M-H]-

481.17375

222.8

[M+NH4]+

500.21485

222.4

[M+K]+

521.14419

213.5

[M+H-H2O]+

465.17829

207.1

[M+HCOO]-

527.17923

215.5

[M+CH3COO]-

541.19488

221.5

[M+Na-2H]-

503.15570

207.3

[M]+

482.18048

211.7

[M]-

482.18158

211.7

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

361994-67-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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