CID 413311

4-dodecylbenzoic acid

Structural Information

Molecular Formula
C19H30O2
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)19(20)21/h13-16H,2-12H2,1H3,(H,20,21)
InChIKey
JCHCIOJFCCQEKZ-UHFFFAOYSA-N
Compound name
4-dodecylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1033
Patents

290.22458 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.23186 175.6
[M+Na]+ 313.21380 179.2
[M-H]- 289.21730 176.3
[M+NH4]+ 308.25840 190.6
[M+K]+ 329.18774 174.8
[M+H-H2O]+ 273.22184 168.4
[M+HCOO]- 335.22278 194.9
[M+CH3COO]- 349.23843 203.9
[M+Na-2H]- 311.19925 175.9
[M]+ 290.22403 179.2
[M]- 290.22513 179.2
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