PubChemLite - Schembl18931679 (C26H29N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=O)N(C(=O)N3CC#N)CC4=CC(=CC(=C4)C)C

InChI

InChI=1S/C26H29N5O4S/c1-19-4-6-23(7-5-19)36(34,35)29-12-10-28(11-13-29)24-17-25(32)31(26(33)30(24)9-8-27)18-22-15-20(2)14-21(3)16-22/h4-7,14-17H,9-13,18H2,1-3H3

InChIKey

CTXPUILJFXCMLQ-UHFFFAOYSA-N

Compound name

2-[3-[(3,5-dimethylphenyl)methyl]-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2,4-dioxopyrimidin-1-yl]acetonitrile

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]+	508.20131	227.7
[M+Na]+	530.18325	237.1
[M-H]-	506.18675	232.2
[M+NH4]+	525.22785	228.0
[M+K]+	546.15719	228.4
[M+H-H2O]+	490.19129	208.6
[M+HCOO]-	552.19223	232.2
[M+CH3COO]-	566.20788	247.7
[M+Na-2H]-	528.16870	223.8
[M]+	507.19348	223.9
[M]-	507.19458	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.20131

227.7

[M+Na]+

530.18325

237.1

[M-H]-

506.18675

232.2

[M+NH4]+

525.22785

228.0

[M+K]+

546.15719

228.4

[M+H-H2O]+

490.19129

208.6

[M+HCOO]-

552.19223

232.2

[M+CH3COO]-

566.20788

247.7

[M+Na-2H]-

528.16870

223.8

[M]+

507.19348

223.9

[M]-

507.19458

223.9

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

Schembl18931679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe