CID 5920311

Nsc623913

Structural Information

Molecular Formula
C22H16ClN5O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C(\C2=NC3=C(N2)C=C(C=C3)Cl)/NC(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C22H16ClN5O3/c23-15-6-9-18-19(12-15)26-21(25-18)20(11-13-2-1-3-17(10-13)28(30)31)27-22(29)14-4-7-16(24)8-5-14/h1-12H,24H2,(H,25,26)(H,27,29)/b20-11+
InChIKey
LJKRWQUQDCHKMO-RGVLZGJSSA-N
Compound name
4-amino-N-[(E)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.09418 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.10146 198.1
[M+Na]+ 456.08340 203.4
[M-H]- 432.08690 204.8
[M+NH4]+ 451.12800 205.3
[M+K]+ 472.05734 191.5
[M+H-H2O]+ 416.09144 192.5
[M+HCOO]- 478.09238 214.8
[M+CH3COO]- 492.10803 221.7
[M+Na-2H]- 454.06885 202.4
[M]+ 433.09363 196.4
[M]- 433.09473 196.4
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.