CID 132342098

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

Structural Information

Molecular Formula
C7H4ClFN2O4
SMILES
C1=C(C(=C(C(=C1Cl)F)[N+](=O)[O-])N)C(=O)O
InChI
InChI=1S/C7H4ClFN2O4/c8-3-1-2(7(12)13)5(10)6(4(3)9)11(14)15/h1H,10H2,(H,12,13)
InChIKey
OYHKHSXQAHDPDA-UHFFFAOYSA-N
Compound name
2-amino-5-chloro-4-fluoro-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.98436 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.99164 139.8
[M+Na]+ 256.97358 149.4
[M-H]- 232.97708 141.3
[M+NH4]+ 252.01818 156.9
[M+K]+ 272.94752 141.8
[M+H-H2O]+ 216.98162 139.5
[M+HCOO]- 278.98256 159.1
[M+CH3COO]- 292.99821 183.1
[M+Na-2H]- 254.95903 144.0
[M]+ 233.98381 138.2
[M]- 233.98491 138.2
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

No patent data available for this compound.