CID 66841188

2-chloro-6-fluoro-3-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
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 135.6
[M+Na]+ 241.96268 145.3
[M-H]- 217.96618 137.4
[M+NH4]+ 237.00728 153.6
[M+K]+ 257.93662 138.1
[M+H-H2O]+ 201.97072 135.5
[M+HCOO]- 263.97166 154.6
[M+CH3COO]- 277.98731 177.6
[M+Na-2H]- 239.94813 141.1
[M]+ 218.97291 135.4
[M]- 218.97401 135.4
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