CID 836904

Guaiacol isobutyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(C)C(=O)OC1=CC=CC=C1OC

InChI

InChI=1S/C11H14O3/c1-8(2)11(12)14-10-7-5-4-6-9(10)13-3/h4-8H,1-3H3

InChIKey

YXJFCJJDNPANPU-UHFFFAOYSA-N

Compound name

(2-methoxyphenyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 53
Patents: 194.0943 Da
Monoisotopic Mass: 2.4
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	141.2
[M+Na]+	217.083518	148.5
[M-H]-	193.087024	145.0
[M+NH4]+	212.128123	160.8
[M+K]+	233.057458	148.1
[M+H-H2O]+	177.091560	135.3
[M+HCOO]-	239.092501	164.1
[M+CH3COO]-	253.108151	184.7
[M+Na-2H]-	215.068966	145.3
[M]+	194.09375142	144.6
[M]-	194.09484858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe