CID 368258

Nsc638713

Structural Information

Molecular Formula
C18H14N4OS
SMILES
CC1=CC(=O)N(C(=S)N1C2=NC3=CC=CC=C3N2)C4=CC=CC=C4
InChI
InChI=1S/C18H14N4OS/c1-12-11-16(23)22(13-7-3-2-4-8-13)18(24)21(12)17-19-14-9-5-6-10-15(14)20-17/h2-11H,1H3,(H,19,20)
InChIKey
KLEZVMCAZCOKCU-UHFFFAOYSA-N
Compound name
1-(1H-benzimidazol-2-yl)-6-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.08884 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09612 178.2
[M+Na]+ 357.07806 192.3
[M-H]- 333.08156 184.4
[M+NH4]+ 352.12266 189.8
[M+K]+ 373.05200 182.8
[M+H-H2O]+ 317.08610 169.0
[M+HCOO]- 379.08704 193.4
[M+CH3COO]- 393.10269 189.4
[M+Na-2H]- 355.06351 180.4
[M]+ 334.08829 181.6
[M]- 334.08939 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.