CID 69343294

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

Structural Information

Molecular Formula
C7H3ClFNO4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)Cl)C(=O)O
InChI
InChI=1S/C7H3ClFNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,(H,11,12)
InChIKey
FSXCNZDIJKLGGU-UHFFFAOYSA-N
Compound name
3-chloro-4-fluoro-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

218.97346 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.98074 134.0
[M+Na]+ 241.96268 147.0
[M+NH4]+ 237.00728 140.9
[M+K]+ 257.93662 145.0
[M-H]- 217.96618 134.5
[M+Na-2H]- 239.94813 139.1
[M]+ 218.97291 136.0
[M]- 218.97401 136.0
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