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

168
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 161.7
[M+Na]+ 271.16685 172.9
[M+NH4]+ 266.21145 168.9
[M+K]+ 287.14079 165.3
[M-H]- 247.17035 162.9
[M+Na-2H]- 269.15230 166.4
[M]+ 248.17708 163.5
[M]- 248.17818 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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