CID 86767406

3-chloro-2-fluoro-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H6ClFO2
SMILES
CC1=C(C(=C(C=C1)C(=O)O)F)Cl
InChI
InChI=1S/C8H6ClFO2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)
InChIKey
GPXXOGYQCNEOTN-UHFFFAOYSA-N
Compound name
3-chloro-2-fluoro-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.00403 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01131 133.0
[M+Na]+ 210.99325 146.3
[M+NH4]+ 206.03785 140.9
[M+K]+ 226.96719 140.4
[M-H]- 186.99675 133.1
[M+Na-2H]- 208.97870 138.8
[M]+ 188.00348 135.1
[M]- 188.00458 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.