CID 112692790

3-(chloromethyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C8H6ClFO2
SMILES
C1=CC(=C(C=C1C(=O)O)CCl)F
InChI
InChI=1S/C8H6ClFO2/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
InChIKey
RRZGLPOCHNIWBK-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.00403 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01131 133.1
[M+Na]+ 210.99325 146.0
[M+NH4]+ 206.03785 141.1
[M+K]+ 226.96719 140.0
[M-H]- 186.99675 133.1
[M+Na-2H]- 208.97870 139.2
[M]+ 188.00348 135.1
[M]- 188.00458 135.1
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

No patent data available for this compound.