CID 3472591

Oprea1_292771

Structural Information

Molecular Formula
C21H16N4O3S
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3N=C2SCC(=O)NC4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O3S/c26-20(22-17-11-5-7-13-19(17)25(27)28)14-29-21-23-16-10-4-6-12-18(16)24(21)15-8-2-1-3-9-15/h1-13H,14H2,(H,22,26)
InChIKey
NFXSIMWLHNTHHO-UHFFFAOYSA-N
Compound name
N-(2-nitrophenyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.0943 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10158 191.1
[M+Na]+ 427.08352 197.4
[M-H]- 403.08702 199.7
[M+NH4]+ 422.12812 200.6
[M+K]+ 443.05746 186.7
[M+H-H2O]+ 387.09156 185.3
[M+HCOO]- 449.09250 209.9
[M+CH3COO]- 463.10815 216.2
[M+Na-2H]- 425.06897 196.8
[M]+ 404.09375 192.6
[M]- 404.09485 192.6
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.