CID 6873

Isobutyl salicylate

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

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

InChI

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

InChIKey

PTXDBYSCVQQBNF-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 1247
Patents: 194.0943 Da
Monoisotopic Mass: 3.9
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]+	195.101576	142.0
[M+Na]+	217.083518	148.8
[M-H]-	193.087024	144.4
[M+NH4]+	212.128123	160.9
[M+K]+	233.057458	147.5
[M+H-H2O]+	177.091560	136.4
[M+HCOO]-	239.092501	163.3
[M+CH3COO]-	253.108151	182.1
[M+Na-2H]-	215.068966	145.5
[M]+	194.09375142	143.5
[M]-	194.09484858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe