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

116
Patents

182.03276 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.040036 131.8
[M+Na]+ 205.021978 139.2
[M-H]- 181.025484 134.4
[M+NH4]+ 200.066583 149.7
[M+K]+ 220.995918 133.6
[M+H-H2O]+ 165.030020 130.8
[M+HCOO]- 227.030961 156.7
[M+CH3COO]- 241.046611 174.0
[M+Na-2H]- 203.007426 138.4
[M]+ 182.03221142 128.5
[M]- 182.03330858 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