CID 98004

Benzeneacetic acid, 2-hydroxypropyl ester

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(COC(=O)CC1=CC=CC=C1)O

InChI

InChI=1S/C11H14O3/c1-9(12)8-14-11(13)7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3

InChIKey

DMVWKGDEFQXZJS-UHFFFAOYSA-N

Compound name

2-hydroxypropyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 194.0943 Da
Monoisotopic Mass: 1.7
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	142.9
[M+Na]+	217.083518	148.8
[M-H]-	193.087024	144.9
[M+NH4]+	212.128123	161.4
[M+K]+	233.057458	147.4
[M+H-H2O]+	177.091560	137.0
[M+HCOO]-	239.092501	164.2
[M+CH3COO]-	253.108151	180.9
[M+Na-2H]-	215.068966	147.1
[M]+	194.09375142	143.9
[M]-	194.09484858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe