CID 131751775

Tridecyl 4-hydroxybenzenepropanoate

Structural Information

Molecular Formula
C22H36O3
SMILES
CCCCCCCCCCCCCOC(=O)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-25-22(24)18-15-20-13-16-21(23)17-14-20/h13-14,16-17,23H,2-12,15,18-19H2,1H3
InChIKey
LMHWNJAOHBYRNG-UHFFFAOYSA-N
Compound name
tridecyl 3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.26645 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 192.5
[M+Na]+ 371.25567 194.7
[M-H]- 347.25917 192.5
[M+NH4]+ 366.30027 205.0
[M+K]+ 387.22961 190.2
[M+H-H2O]+ 331.26371 184.4
[M+HCOO]- 393.26465 211.0
[M+CH3COO]- 407.28030 214.1
[M+Na-2H]- 369.24112 191.2
[M]+ 348.26590 198.5
[M]- 348.26700 198.5
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

No patent data available for this compound.