CID 3042036

4-(4-hydroxybutyl)benzoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
C1=CC(=CC=C1CCCCO)C(=O)O
InChI
InChI=1S/C11H14O3/c12-8-2-1-3-9-4-6-10(7-5-9)11(13)14/h4-7,12H,1-3,8H2,(H,13,14)
InChIKey
KGKRDKISRBUFHF-UHFFFAOYSA-N
Compound name
4-(4-hydroxybutyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

194.0943 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 142.8
[M+Na]+ 217.08352 154.0
[M+NH4]+ 212.12812 149.9
[M+K]+ 233.05746 148.5
[M-H]- 193.08702 143.2
[M+Na-2H]- 215.06897 147.8
[M]+ 194.09375 144.2
[M]- 194.09485 144.2
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

patents stripe