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]+ 189.035776 132.3
[M+Na]+ 211.017718 142.0
[M-H]- 187.021224 131.6
[M+NH4]+ 206.062323 151.1
[M+K]+ 226.991658 139.2
[M+H-H2O]+ 171.025760 125.8
[M+HCOO]- 233.026701 151.9
[M+CH3COO]- 247.042351 178.2
[M+Na-2H]- 209.003166 135.6
[M]+ 188.02795142 129.9
[M]- 188.02904858 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