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: 45
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]+	179.07027	135.8
[M+Na]+	201.05221	143.6
[M-H]-	177.05571	138.3
[M+NH4]+	196.09681	155.3
[M+K]+	217.02615	141.4
[M+H-H2O]+	161.06025	130.3
[M+HCOO]-	223.06119	158.7
[M+CH3COO]-	237.07684	177.3
[M+Na-2H]-	199.03766	141.1
[M]+	178.06244	136.8
[M]-	178.06354	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe