CID 11413929

Potassium 2-(1-hydroxypentyl)benzoate

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCCC(C1=CC=CC=C1C(=O)O)O
InChI
InChI=1S/C12H16O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7,11,13H,2-3,8H2,1H3,(H,14,15)
InChIKey
IEZTYUMJKFZPEW-UHFFFAOYSA-N
Compound name
2-(1-hydroxypentyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

181
Patents

208.10994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 147.2
[M+Na]+ 231.099158 153.1
[M-H]- 207.102664 147.9
[M+NH4]+ 226.143763 164.7
[M+K]+ 247.073098 150.6
[M+H-H2O]+ 191.107200 141.5
[M+HCOO]- 253.108141 166.6
[M+CH3COO]- 267.123791 183.3
[M+Na-2H]- 229.084606 149.6
[M]+ 208.10939142 147.2
[M]- 208.11048858 147.2
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.