CID 11838

Isopropyl salicylate

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

CC(C)OC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3

InChIKey

YEULQIJMIOWCHB-UHFFFAOYSA-N

Compound name

propan-2-yl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 1269
Patents: 180.07864 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.085916	137.3
[M+Na]+	203.067858	144.5
[M-H]-	179.071364	139.9
[M+NH4]+	198.112463	156.7
[M+K]+	219.041798	143.5
[M+H-H2O]+	163.075900	131.8
[M+HCOO]-	225.076841	158.9
[M+CH3COO]-	239.092491	179.1
[M+Na-2H]-	201.053306	141.3
[M]+	180.07809142	138.3
[M]-	180.07918858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe