CID 5282708

Trans-3-hexenoic acid

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

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

InChI

InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+

InChIKey

XXHDAWYDNSXJQM-ONEGZZNKSA-N

Compound name

(E)-hex-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 11488
Patents: 114.06808 Da
Monoisotopic Mass: 1.2
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]+	115.07536	123.0
[M+Na]+	137.05730	130.3
[M-H]-	113.06080	122.1
[M+NH4]+	132.10190	145.1
[M+K]+	153.03124	129.4
[M+H-H2O]+	97.065340	119.0
[M+HCOO]-	159.06628	145.2
[M+CH3COO]-	173.08193	166.7
[M+Na-2H]-	135.04275	128.4
[M]+	114.06753	123.2
[M]-	114.06863	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe