CID 22072837

Methyl 3,4-difluoro-2-methylbenzoate

Structural Information

Molecular Formula
C9H8F2O2
SMILES
CC1=C(C=CC(=C1F)F)C(=O)OC
InChI
InChI=1S/C9H8F2O2/c1-5-6(9(12)13-2)3-4-7(10)8(5)11/h3-4H,1-2H3
InChIKey
RKSMUWMDZDLGGA-UHFFFAOYSA-N
Compound name
methyl 3,4-difluoro-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

186.04924 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05652 132.4
[M+Na]+ 209.03846 142.8
[M-H]- 185.04196 134.5
[M+NH4]+ 204.08306 152.9
[M+K]+ 225.01240 141.1
[M+H-H2O]+ 169.04650 125.6
[M+HCOO]- 231.04744 154.6
[M+CH3COO]- 245.06309 183.6
[M+Na-2H]- 207.02391 136.3
[M]+ 186.04869 132.7
[M]- 186.04979 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe