CID 84686231

2-chloro-4-(1,1-difluoroethyl)benzoic acid

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
CC(C1=CC(=C(C=C1)C(=O)O)Cl)(F)F
InChI
InChI=1S/C9H7ClF2O2/c1-9(11,12)5-2-3-6(8(13)14)7(10)4-5/h2-4H,1H3,(H,13,14)
InChIKey
WMCUPKGYNBTENX-UHFFFAOYSA-N
Compound name
2-chloro-4-(1,1-difluoroethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01027 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017546 138.2
[M+Na]+ 242.999488 148.4
[M-H]- 219.002994 138.7
[M+NH4]+ 238.044093 157.3
[M+K]+ 258.973428 144.1
[M+H-H2O]+ 203.007530 132.8
[M+HCOO]- 265.008471 152.9
[M+CH3COO]- 279.024121 184.6
[M+Na-2H]- 240.984936 142.7
[M]+ 220.00972142 137.9
[M]- 220.01081858 137.9
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.