CID 50997883

4-chloro-3,5-difluorobenzoic acid

Structural Information

Molecular Formula
C7H3ClF2O2
SMILES
C1=C(C=C(C(=C1F)Cl)F)C(=O)O
InChI
InChI=1S/C7H3ClF2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2H,(H,11,12)
InChIKey
PVIHLHXXVCVGTP-UHFFFAOYSA-N
Compound name
4-chloro-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

191.97896 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98624 128.2
[M+Na]+ 214.96818 139.7
[M-H]- 190.97168 128.9
[M+NH4]+ 210.01278 148.5
[M+K]+ 230.94212 135.5
[M+H-H2O]+ 174.97622 122.9
[M+HCOO]- 236.97716 145.0
[M+CH3COO]- 250.99281 179.4
[M+Na-2H]- 212.95363 132.3
[M]+ 191.97841 128.0
[M]- 191.97951 128.0
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