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

194
Patents

208.10994 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.2
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 147.9
[M+NH4]+ 226.14376 164.7
[M+K]+ 247.07310 150.6
[M+H-H2O]+ 191.10720 141.5
[M+HCOO]- 253.10814 166.6
[M+CH3COO]- 267.12379 183.3
[M+Na-2H]- 229.08461 149.6
[M]+ 208.10939 147.2
[M]- 208.11049 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

literature stripe

Patent stripe

patents stripe