CID 117279297

4-cyano-3,5-difluorobenzoic acid

Structural Information

Molecular Formula
C8H3F2NO2
SMILES
C1=C(C=C(C(=C1F)C#N)F)C(=O)O
InChI
InChI=1S/C8H3F2NO2/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2H,(H,12,13)
InChIKey
ANKDONHOKXFXPO-UHFFFAOYSA-N
Compound name
4-cyano-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

183.01318 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.020456 130.8
[M+Na]+ 206.002398 142.6
[M-H]- 182.005904 131.3
[M+NH4]+ 201.047003 148.4
[M+K]+ 221.976338 139.5
[M+H-H2O]+ 166.010440 117.9
[M+HCOO]- 228.011381 148.5
[M+CH3COO]- 242.027031 192.2
[M+Na-2H]- 203.987846 134.5
[M]+ 183.01263142 123.9
[M]- 183.01372858 123.9
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