CID 38002

4-nonylbenzoic acid

Structural Information

Molecular Formula
C16H24O2
SMILES
CCCCCCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h10-13H,2-9H2,1H3,(H,17,18)
InChIKey
FLRVNGMVEBEPQG-UHFFFAOYSA-N
Compound name
4-nonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

248.17763 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.18491 161.9
[M+Na]+ 271.16685 166.8
[M-H]- 247.17035 163.2
[M+NH4]+ 266.21145 178.6
[M+K]+ 287.14079 163.1
[M+H-H2O]+ 231.17489 155.3
[M+HCOO]- 293.17583 182.2
[M+CH3COO]- 307.19148 194.9
[M+Na-2H]- 269.15230 163.8
[M]+ 248.17708 164.4
[M]- 248.17818 164.4
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