CID 228071

3-amino-4-nitrobenzoic acid

Structural Information

Molecular Formula
C7H6N2O4
SMILES
C1=CC(=C(C=C1C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,8H2,(H,10,11)
InChIKey
LYCCVBLUKJRDOF-UHFFFAOYSA-N
Compound name
3-amino-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

182.03276 Da
Monoisotopic Mass

1.7
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

No literature data available for this compound.

Patent stripe

patents stripe