CID 3086389

Isopropylbenzyl salicylate

Structural Information

Molecular Formula
C17H18O3
SMILES
CC(C)C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
InChI
InChI=1S/C17H18O3/c1-12(2)14-9-7-13(8-10-14)11-20-17(19)15-5-3-4-6-16(15)18/h3-10,12,18H,11H2,1-2H3
InChIKey
AALXZHPCKJILAZ-UHFFFAOYSA-N
Compound name
(4-propan-2-ylphenyl)methyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

9051
Patents

270.12558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 162.6
[M+Na]+ 293.11480 168.9
[M-H]- 269.11830 168.0
[M+NH4]+ 288.15940 178.1
[M+K]+ 309.08874 165.7
[M+H-H2O]+ 253.12284 155.2
[M+HCOO]- 315.12378 183.3
[M+CH3COO]- 329.13943 197.1
[M+Na-2H]- 291.10025 164.7
[M]+ 270.12503 163.9
[M]- 270.12613 163.9
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