CID 54858962

4-amino-3-chloro-5-nitrobenzoic acid

Structural Information

Molecular Formula
C7H5ClN2O4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)C(=O)O
InChI
InChI=1S/C7H5ClN2O4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,9H2,(H,11,12)
InChIKey
RYHFFQWATLLGPV-UHFFFAOYSA-N
Compound name
4-amino-3-chloro-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

215.99379 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00107 138.2
[M+Na]+ 238.98301 150.6
[M+NH4]+ 234.02761 145.2
[M+K]+ 254.95695 149.0
[M-H]- 214.98651 140.3
[M+Na-2H]- 236.96846 142.9
[M]+ 215.99324 140.4
[M]- 215.99434 140.4
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