CID 62395557

Lithium(1+) 2-(3-cyanophenyl)-2,2-difluoroacetate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

197.02884 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.036116 139.4
[M+Na]+ 220.018058 149.4
[M-H]- 196.021564 139.3
[M+NH4]+ 215.062663 156.0
[M+K]+ 235.991998 146.4
[M+H-H2O]+ 180.026100 126.3
[M+HCOO]- 242.027041 155.3
[M+CH3COO]- 256.042691 193.1
[M+Na-2H]- 218.003506 144.1
[M]+ 197.02829142 131.5
[M]- 197.02938858 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