CID 5283308

4-hexenal

Structural Information

Molecular Formula

C₆H₁₀O

SMILES

C/C=C/CCC=O

InChI

InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+

InChIKey

DPCMFIRORYQTCL-NSCUHMNNSA-N

Compound name

(E)-hex-4-enal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1147
Patents: 98.073166 Da
Monoisotopic Mass: 1.0
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]+	99.080442	118.4
[M+Na]+	121.06238	126.4
[M-H]-	97.065890	118.9
[M+NH4]+	116.10699	142.0
[M+K]+	137.03632	125.6
[M+H-H2O]+	81.070426	114.4
[M+HCOO]-	143.07137	143.0
[M+CH3COO]-	157.08702	166.7
[M+Na-2H]-	119.04783	125.8
[M]+	98.072617	119.8
[M]-	98.073715	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe