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]+ 198.036116 134.9
[M+Na]+ 220.018058 146.3
[M-H]- 196.021564 135.3
[M+NH4]+ 215.062663 152.0
[M+K]+ 235.991998 143.0
[M+H-H2O]+ 180.026100 121.8
[M+HCOO]- 242.027041 152.3
[M+CH3COO]- 256.042691 194.9
[M+Na-2H]- 218.003506 138.1
[M]+ 197.02829142 128.3
[M]- 197.02938858 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.