CID 118456863

2-chloro-3-cyano-6-fluorobenzoic acid

Structural Information

Molecular Formula
C8H3ClFNO2
SMILES
C1=CC(=C(C(=C1C#N)Cl)C(=O)O)F
InChI
InChI=1S/C8H3ClFNO2/c9-7-4(3-11)1-2-5(10)6(7)8(12)13/h1-2H,(H,12,13)
InChIKey
CUMXQQNHPNUUJU-UHFFFAOYSA-N
Compound name
2-chloro-3-cyano-6-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

198.98363 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.99091 134.8
[M+Na]+ 221.97285 147.6
[M-H]- 197.97635 136.7
[M+NH4]+ 217.01745 152.9
[M+K]+ 237.94679 142.9
[M+H-H2O]+ 181.98089 123.8
[M+HCOO]- 243.98183 149.5
[M+CH3COO]- 257.99748 193.2
[M+Na-2H]- 219.95830 138.7
[M]+ 198.98308 130.9
[M]- 198.98418 130.9
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