CID 119016271

2-(2-cyano-3,5-difluorophenyl)acetic acid

Structural Information

Molecular Formula
C9H5F2NO2
SMILES
C1=C(C=C(C(=C1CC(=O)O)C#N)F)F
InChI
InChI=1S/C9H5F2NO2/c10-6-1-5(2-9(13)14)7(4-12)8(11)3-6/h1,3H,2H2,(H,13,14)
InChIKey
CAEHPVBWHLVJIF-UHFFFAOYSA-N
Compound name
2-(2-cyano-3,5-difluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.02884 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03612 134.9
[M+Na]+ 220.01806 146.3
[M-H]- 196.02156 135.3
[M+NH4]+ 215.06266 152.0
[M+K]+ 235.99200 143.0
[M+H-H2O]+ 180.02610 121.8
[M+HCOO]- 242.02704 152.3
[M+CH3COO]- 256.04269 194.9
[M+Na-2H]- 218.00351 138.1
[M]+ 197.02829 128.3
[M]- 197.02939 128.3
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.