CID 18323494

Isocetyl salicylate

Structural Information

Molecular Formula
C23H38O3
SMILES
CC(C)CCCCCCCCCCCCCOC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C23H38O3/c1-20(2)16-12-10-8-6-4-3-5-7-9-11-15-19-26-23(25)21-17-13-14-18-22(21)24/h13-14,17-18,20,24H,3-12,15-16,19H2,1-2H3
InChIKey
JEZPYWJABYHHDF-UHFFFAOYSA-N
Compound name
14-methylpentadecyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

437
Patents

362.2821 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.28938 197.6
[M+Na]+ 385.27132 199.1
[M-H]- 361.27482 197.5
[M+NH4]+ 380.31592 209.4
[M+K]+ 401.24526 194.9
[M+H-H2O]+ 345.27936 189.4
[M+HCOO]- 407.28030 214.7
[M+CH3COO]- 421.29595 217.9
[M+Na-2H]- 383.25677 194.5
[M]+ 362.28155 203.3
[M]- 362.28265 203.3
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