CID 5275164

2-[1-(1-naphthyl)benzimidazol-2-yl]sulfanyl-n-(2-nitrophenyl)acetamide

Structural Information

Molecular Formula
C25H18N4O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2N3C4=CC=CC=C4N=C3SCC(=O)NC5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C25H18N4O3S/c30-24(26-20-12-4-6-14-23(20)29(31)32)16-33-25-27-19-11-3-5-13-22(19)28(25)21-15-7-9-17-8-1-2-10-18(17)21/h1-15H,16H2,(H,26,30)
InChIKey
JUGNQIQQWNOGKV-UHFFFAOYSA-N
Compound name
2-(1-naphthalen-1-ylbenzimidazol-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.10995 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.11723 203.4
[M+Na]+ 477.09917 209.4
[M-H]- 453.10267 212.5
[M+NH4]+ 472.14377 211.5
[M+K]+ 493.07311 198.0
[M+H-H2O]+ 437.10721 196.9
[M+HCOO]- 499.10815 220.2
[M+CH3COO]- 513.12380 227.0
[M+Na-2H]- 475.08462 209.7
[M]+ 454.10940 205.2
[M]- 454.11050 205.2
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.