CID 5354661

3-phenylbut-2-enoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

C/C(=C\C(=O)O)/C1=CC=CC=C1

InChI

InChI=1S/C10H10O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

InChIKey

PEXWJYDPDXUVSV-BQYQJAHWSA-N

Compound name

(E)-3-phenylbut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 513
Patents: 162.06808 Da
Monoisotopic Mass: 2.5
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	134.7
[M+Na]+	185.05730	146.4
[M+NH4]+	180.10190	142.5
[M+K]+	201.03124	140.8
[M-H]-	161.06080	135.6
[M+Na-2H]-	183.04275	140.7
[M]+	162.06753	136.4
[M]-	162.06863	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe