CID 89414922

5-cyano-2,4-difluorobenzoic acid

Structural Information

Molecular Formula
C8H3F2NO2
SMILES
C1=C(C(=CC(=C1C(=O)O)F)F)C#N
InChI
InChI=1S/C8H3F2NO2/c9-6-2-7(10)5(8(12)13)1-4(6)3-11/h1-2H,(H,12,13)
InChIKey
MIUNGSFQFCNQTC-UHFFFAOYSA-N
Compound name
5-cyano-2,4-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

183.01318 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02046 130.8
[M+Na]+ 206.00240 142.6
[M-H]- 182.00590 131.3
[M+NH4]+ 201.04700 148.4
[M+K]+ 221.97634 139.5
[M+H-H2O]+ 166.01044 117.9
[M+HCOO]- 228.01138 148.5
[M+CH3COO]- 242.02703 192.2
[M+Na-2H]- 203.98785 134.5
[M]+ 183.01263 123.9
[M]- 183.01373 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