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 138.2
[M+Na]+ 242.99949 148.4
[M-H]- 219.00299 138.7
[M+NH4]+ 238.04409 157.3
[M+K]+ 258.97343 144.1
[M+H-H2O]+ 203.00753 132.8
[M+HCOO]- 265.00847 152.9
[M+CH3COO]- 279.02412 184.6
[M+Na-2H]- 240.98494 142.7
[M]+ 220.00972 137.9
[M]- 220.01082 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.