CID 5370625

Trans-styrylacetic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H,11,12)/b7-4+

InChIKey

PSCXFXNEYIHJST-QPJJXVBHSA-N

Compound name

(E)-4-phenylbut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 27
References: 532
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	133.5
[M+Na]+	185.05730	140.5
[M-H]-	161.06080	135.7
[M+NH4]+	180.10190	153.4
[M+K]+	201.03124	137.7
[M+H-H2O]+	145.06534	128.0
[M+HCOO]-	207.06628	156.2
[M+CH3COO]-	221.08193	174.1
[M+Na-2H]-	183.04275	139.5
[M]+	162.06753	132.7
[M]-	162.06863	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe