CID 23284674

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

Structural Information

Molecular Formula
C8H6ClFO2
SMILES
CC1=CC(=C(C=C1F)Cl)C(=O)O
InChI
InChI=1S/C8H6ClFO2/c1-4-2-5(8(11)12)6(9)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
MAPVKGJYOAKBDD-UHFFFAOYSA-N
Compound name
2-chloro-4-fluoro-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 130.6
[M+Na]+ 210.99325 141.7
[M-H]- 186.99675 132.6
[M+NH4]+ 206.03785 151.2
[M+K]+ 226.96719 137.7
[M+H-H2O]+ 171.00129 126.1
[M+HCOO]- 233.00223 148.2
[M+CH3COO]- 247.01788 179.7
[M+Na-2H]- 208.97870 134.8
[M]+ 188.00348 131.9
[M]- 188.00458 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

patents stripe