CID 118319376

2137592-15-3

Structural Information

Molecular Formula
C9H8F2O2
SMILES
CC1=C(C=CC(=C1)C(=O)O)C(F)F
InChI
InChI=1S/C9H8F2O2/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4,8H,1H3,(H,12,13)
InChIKey
FBMWJKYDFMXERJ-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

186.04924 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05652 133.8
[M+Na]+ 209.03846 142.5
[M-H]- 185.04196 134.1
[M+NH4]+ 204.08306 153.2
[M+K]+ 225.01240 140.3
[M+H-H2O]+ 169.04650 127.0
[M+HCOO]- 231.04744 153.5
[M+CH3COO]- 245.06309 181.3
[M+Na-2H]- 207.02391 136.6
[M]+ 186.04869 131.2
[M]- 186.04979 131.2
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