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 138.5
[M+Na]+ 238.98301 147.2
[M-H]- 214.98651 141.0
[M+NH4]+ 234.02761 156.0
[M+K]+ 254.95695 139.9
[M+H-H2O]+ 198.99105 138.9
[M+HCOO]- 260.99199 158.8
[M+CH3COO]- 275.00764 179.1
[M+Na-2H]- 236.96846 143.7
[M]+ 215.99324 137.6
[M]- 215.99434 137.6
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