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]+ 221.01755 142.8
[M+Na]+ 242.99949 153.8
[M+NH4]+ 238.04409 149.3
[M+K]+ 258.97343 148.9
[M-H]- 219.00299 140.5
[M+Na-2H]- 240.98494 147.4
[M]+ 220.00972 143.8
[M]- 220.01082 143.8
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.