CID 374047

Nsc651243

Structural Information

Molecular Formula
C25H21N3O2S
SMILES
C1C(=O)C(C(S1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)NCC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C25H21N3O2S/c29-21-15-31-25(17-6-2-1-3-7-17)23(21)24(30)16-10-12-18(13-11-16)26-14-22-27-19-8-4-5-9-20(19)28-22/h1-13,23,25-26H,14-15H2,(H,27,28)
InChIKey
YDUCBWRSDMRRDI-UHFFFAOYSA-N
Compound name
4-[4-(1H-benzimidazol-2-ylmethylamino)benzoyl]-5-phenylthiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.13544 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14272 200.0
[M+Na]+ 450.12466 207.5
[M-H]- 426.12816 210.7
[M+NH4]+ 445.16926 210.9
[M+K]+ 466.09860 199.6
[M+H-H2O]+ 410.13270 191.2
[M+HCOO]- 472.13364 215.4
[M+CH3COO]- 486.14929 208.9
[M+Na-2H]- 448.11011 197.8
[M]+ 427.13489 200.6
[M]- 427.13599 200.6
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.