CID 54514640

170108-96-0

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C=CC(=O)OC1=CC=C(C=C1)CO

InChI

InChI=1S/C10H10O3/c1-2-10(12)13-9-5-3-8(7-11)4-6-9/h2-6,11H,1,7H2

InChIKey

YLOBZHKTBAJESJ-UHFFFAOYSA-N

Compound name

[4-(hydroxymethyl)phenyl] prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 178.06299 Da
Monoisotopic Mass: 1.4
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]+	179.070266	135.8
[M+Na]+	201.052208	143.6
[M-H]-	177.055714	138.3
[M+NH4]+	196.096813	155.3
[M+K]+	217.026148	141.4
[M+H-H2O]+	161.060250	130.3
[M+HCOO]-	223.061191	158.7
[M+CH3COO]-	237.076841	177.3
[M+Na-2H]-	199.037656	141.1
[M]+	178.06244142	136.8
[M]-	178.06353858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe