CID 3603687

3-amino-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H6N2O4
SMILES
C1=CC(=C(C(=C1)N)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H6N2O4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey
FGMRHNYMZYMARX-UHFFFAOYSA-N
Compound name
3-amino-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

182.03276 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04004 131.8
[M+Na]+ 205.02198 139.2
[M-H]- 181.02548 134.4
[M+NH4]+ 200.06658 149.7
[M+K]+ 220.99592 133.6
[M+H-H2O]+ 165.03002 130.8
[M+HCOO]- 227.03096 156.7
[M+CH3COO]- 241.04661 174.0
[M+Na-2H]- 203.00743 138.4
[M]+ 182.03221 128.5
[M]- 182.03331 128.5
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