CID 137945347

3-(2,2-difluoroethenyl)benzoic acid

Structural Information

Molecular Formula
C9H6F2O2
SMILES
C1=CC(=CC(=C1)C(=O)O)C=C(F)F
InChI
InChI=1S/C9H6F2O2/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-5H,(H,12,13)
InChIKey
IIWJBZIICSESKN-UHFFFAOYSA-N
Compound name
3-(2,2-difluoroethenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.03358 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.040856 133.5
[M+Na]+ 207.022798 141.6
[M-H]- 183.026304 133.4
[M+NH4]+ 202.067403 152.5
[M+K]+ 222.996738 138.7
[M+H-H2O]+ 167.030840 126.5
[M+HCOO]- 229.031781 153.3
[M+CH3COO]- 243.047431 178.6
[M+Na-2H]- 205.008246 136.9
[M]+ 184.03303142 129.7
[M]- 184.03412858 129.7
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

patents stripe