CID 122163950

1955494-25-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

197.02884 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03612 139.4
[M+Na]+ 220.01806 149.4
[M-H]- 196.02156 139.3
[M+NH4]+ 215.06266 156.0
[M+K]+ 235.99200 146.4
[M+H-H2O]+ 180.02610 126.3
[M+HCOO]- 242.02704 155.3
[M+CH3COO]- 256.04269 193.1
[M+Na-2H]- 218.00351 144.1
[M]+ 197.02829 131.5
[M]- 197.02939 131.5
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