CID 519187

15872-44-3

Structural Information

Molecular Formula
C18H28O3
SMILES
CCCCCCCCCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20/h11-14H,2-10,15H2,1H3,(H,19,20)
InChIKey
NEJZHJHZOUISSH-UHFFFAOYSA-N
Compound name
4-undecoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

191
Patents

292.20386 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 174.1
[M+Na]+ 315.19308 178.0
[M-H]- 291.19658 175.0
[M+NH4]+ 310.23768 188.9
[M+K]+ 331.16702 174.5
[M+H-H2O]+ 275.20112 166.8
[M+HCOO]- 337.20206 194.0
[M+CH3COO]- 351.21771 202.9
[M+Na-2H]- 313.17853 175.0
[M]+ 292.20331 178.8
[M]- 292.20441 178.8
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