CID 85153

4-(pentyloxy)benzoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H16O3/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3,(H,13,14)
InChIKey
OZPPUPJQRJYTNY-UHFFFAOYSA-N
Compound name
4-pentoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

549
Patents

208.10994 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 146.4
[M+Na]+ 231.099158 153.0
[M-H]- 207.102664 148.4
[M+NH4]+ 226.143763 164.7
[M+K]+ 247.073098 150.9
[M+H-H2O]+ 191.107200 140.4
[M+HCOO]- 253.108141 168.4
[M+CH3COO]- 267.123791 184.9
[M+Na-2H]- 229.084606 150.6
[M]+ 208.10939142 148.9
[M]- 208.11048858 148.9
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