CID 303571

2-benzylacrylic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C=C(CC1=CC=CC=C1)C(=O)O

InChI

InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,11,12)

InChIKey

RYNDYESLUKWOEE-UHFFFAOYSA-N

Compound name

2-benzylprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4688
Patents: 162.06808 Da
Monoisotopic Mass: 2.3
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]+	163.07536	133.4
[M+Na]+	185.05730	140.0
[M-H]-	161.06080	135.6
[M+NH4]+	180.10190	153.1
[M+K]+	201.03124	137.7
[M+H-H2O]+	145.06534	128.0
[M+HCOO]-	207.06628	155.0
[M+CH3COO]-	221.08193	175.7
[M+Na-2H]-	183.04275	138.2
[M]+	162.06753	132.0
[M]-	162.06863	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe