CID 19147

4-octylbenzoic acid

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKey
ZQLDNJKHLQOJGE-UHFFFAOYSA-N
Compound name
4-octylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2457
Patents

234.16199 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 157.2
[M+Na]+ 257.151208 162.6
[M-H]- 233.154714 158.7
[M+NH4]+ 252.195813 174.5
[M+K]+ 273.125148 159.2
[M+H-H2O]+ 217.159250 150.9
[M+HCOO]- 279.160191 178.0
[M+CH3COO]- 293.175841 191.9
[M+Na-2H]- 255.136656 159.8
[M]+ 234.16144142 159.4
[M]- 234.16253858 159.4
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