CID 6481791

Akos016906355

Structural Information

Molecular Formula
C17H13ClN4O3
SMILES
C1=CC(=CC(=C1)NC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-])CN3C=CN=C3
InChI
InChI=1S/C17H13ClN4O3/c18-13-4-5-15(16(9-13)22(24)25)17(23)20-14-3-1-2-12(8-14)10-21-7-6-19-11-21/h1-9,11H,10H2,(H,20,23)
InChIKey
DHTWFSOSNVMIGZ-UHFFFAOYSA-N
Compound name
4-chloro-N-[3-(imidazol-1-ylmethyl)phenyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.06763 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07491 180.6
[M+Na]+ 379.05685 186.8
[M-H]- 355.06035 187.9
[M+NH4]+ 374.10145 191.3
[M+K]+ 395.03079 177.0
[M+H-H2O]+ 339.06489 175.1
[M+HCOO]- 401.06583 199.9
[M+CH3COO]- 415.08148 206.8
[M+Na-2H]- 377.04230 185.3
[M]+ 356.06708 181.0
[M]- 356.06818 181.0
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.