CID 5385520

Alpha-butylcinnamaldehyde

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

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

InChI

InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+

InChIKey

GFBCBQNBXRPRQD-JLHYYAGUSA-N

Compound name

(2E)-2-benzylidenehexanal

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1962
Patents: 188.12012 Da
Monoisotopic Mass: 3.7
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]+	189.12740	143.4
[M+Na]+	211.10934	149.6
[M-H]-	187.11284	146.5
[M+NH4]+	206.15394	163.1
[M+K]+	227.08328	146.5
[M+H-H2O]+	171.11738	137.4
[M+HCOO]-	233.11832	166.4
[M+CH3COO]-	247.13397	183.9
[M+Na-2H]-	209.09479	148.4
[M]+	188.11957	144.2
[M]-	188.12067	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe