CID 387171

Nsc680685

Structural Information

Molecular Formula
C25H20N4O2S
SMILES
C1=CC=C(C=C1)CC2=C(N(C(=S)N(C2=O)C3=CC=CC=C3)CC4=NC5=CC=CC=C5N4)O
InChI
InChI=1S/C25H20N4O2S/c30-23-19(15-17-9-3-1-4-10-17)24(31)29(18-11-5-2-6-12-18)25(32)28(23)16-22-26-20-13-7-8-14-21(20)27-22/h1-14,30H,15-16H2,(H,26,27)
InChIKey
NAEWNCVBDZQWKU-UHFFFAOYSA-N
Compound name
1-(1H-benzimidazol-2-ylmethyl)-5-benzyl-6-hydroxy-3-phenyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1307 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13798 206.4
[M+Na]+ 463.11992 218.3
[M-H]- 439.12342 213.9
[M+NH4]+ 458.16452 212.3
[M+K]+ 479.09386 207.1
[M+H-H2O]+ 423.12796 195.6
[M+HCOO]- 485.12890 219.0
[M+CH3COO]- 499.14455 214.7
[M+Na-2H]- 461.10537 206.8
[M]+ 440.13015 209.2
[M]- 440.13125 209.2
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.