CID 12576

3-nitrobenzamide

Structural Information

Molecular Formula
C7H6N2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)
InChIKey
KWAYEPXDGHYGRW-UHFFFAOYSA-N
Compound name
3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

1405
Patents

166.03784 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.045116 129.4
[M+Na]+ 189.027058 136.5
[M-H]- 165.030564 133.0
[M+NH4]+ 184.071663 148.4
[M+K]+ 205.000998 131.3
[M+H-H2O]+ 149.035100 128.2
[M+HCOO]- 211.036041 155.6
[M+CH3COO]- 225.051691 173.3
[M+Na-2H]- 187.012506 136.9
[M]+ 166.03729142 126.2
[M]- 166.03838858 126.2
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