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

98
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 133.0
[M+Na]+ 205.02198 144.3
[M+NH4]+ 200.06658 139.8
[M+K]+ 220.99592 143.4
[M-H]- 181.02548 135.1
[M+Na-2H]- 203.00743 137.9
[M]+ 182.03221 134.8
[M]- 182.03331 134.8
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