CID 22262108

Methyl 4-(difluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

186.04924 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05652 134.3
[M+Na]+ 209.03846 142.5
[M-H]- 185.04196 135.6
[M+NH4]+ 204.08306 154.1
[M+K]+ 225.01240 141.2
[M+H-H2O]+ 169.04650 127.0
[M+HCOO]- 231.04744 155.4
[M+CH3COO]- 245.06309 182.1
[M+Na-2H]- 207.02391 138.2
[M]+ 186.04869 133.1
[M]- 186.04979 133.1
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