CID 84686240

3-(4-chlorophenyl)-3,3-difluoropropanoic acid

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
C1=CC(=CC=C1C(CC(=O)O)(F)F)Cl
InChI
InChI=1S/C9H7ClF2O2/c10-7-3-1-6(2-4-7)9(11,12)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
WIFIVDIRPJKPRY-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-3,3-difluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.01027 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017546 139.1
[M+Na]+ 242.999488 148.3
[M-H]- 219.002994 139.1
[M+NH4]+ 238.044093 157.8
[M+K]+ 258.973428 143.9
[M+H-H2O]+ 203.007530 133.3
[M+HCOO]- 265.008471 153.6
[M+CH3COO]- 279.024121 183.4
[M+Na-2H]- 240.984936 144.1
[M]+ 220.00972142 138.3
[M]- 220.01081858 138.3
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.