CID 66720498

2,6-difluoro-4-(hydroxymethyl)benzoic acid

Structural Information

Molecular Formula
C8H6F2O3
SMILES
C1=C(C=C(C(=C1F)C(=O)O)F)CO
InChI
InChI=1S/C8H6F2O3/c9-5-1-4(3-11)2-6(10)7(5)8(12)13/h1-2,11H,3H2,(H,12,13)
InChIKey
SNTDYLMRIMBQKP-UHFFFAOYSA-N
Compound name
2,6-difluoro-4-(hydroxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

188.0285 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03578 132.3
[M+Na]+ 211.01772 142.0
[M-H]- 187.02122 131.6
[M+NH4]+ 206.06232 151.1
[M+K]+ 226.99166 139.2
[M+H-H2O]+ 171.02576 125.8
[M+HCOO]- 233.02670 151.9
[M+CH3COO]- 247.04235 178.2
[M+Na-2H]- 209.00317 135.6
[M]+ 188.02795 129.9
[M]- 188.02905 129.9
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