CID 218693

Acetamide, 2-(1h-benzimidazol-2-ylthio)-n-(4-nitrophenyl)-

Structural Information

Molecular Formula
C15H12N4O3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H12N4O3S/c20-14(16-10-5-7-11(8-6-10)19(21)22)9-23-15-17-12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,16,20)(H,17,18)
InChIKey
VGJMVNQAVYLDDM-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

328.06302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07030 168.3
[M+Na]+ 351.05224 175.2
[M-H]- 327.05574 172.8
[M+NH4]+ 346.09684 180.7
[M+K]+ 367.02618 165.2
[M+H-H2O]+ 311.06028 164.4
[M+HCOO]- 373.06122 186.6
[M+CH3COO]- 387.07687 198.6
[M+Na-2H]- 349.03769 175.0
[M]+ 328.06247 168.4
[M]- 328.06357 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe