CID 84023280

5-chloro-4-fluoro-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H6ClFO2
SMILES
CC1=CC(=C(C=C1C(=O)O)Cl)F
InChI
InChI=1S/C8H6ClFO2/c1-4-2-7(10)6(9)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
BEABJMMELPCZAP-UHFFFAOYSA-N
Compound name
5-chloro-4-fluoro-2-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]+ 189.011306 130.6
[M+Na]+ 210.993248 141.7
[M-H]- 186.996754 132.6
[M+NH4]+ 206.037853 151.2
[M+K]+ 226.967188 137.7
[M+H-H2O]+ 171.001290 126.1
[M+HCOO]- 233.002231 148.2
[M+CH3COO]- 247.017881 179.7
[M+Na-2H]- 208.978696 134.8
[M]+ 188.00348142 131.9
[M]- 188.00457858 131.9
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.