CID 5283320

6-heptenal

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C=CCCCCC=O

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h2,7H,1,3-6H2

InChIKey

IOXPXHVBWFDRGS-UHFFFAOYSA-N

Compound name

hept-6-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1365
Patents: 112.08881 Da
Monoisotopic Mass: 1.7
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]+	113.096086	122.9
[M+Na]+	135.078028	130.3
[M-H]-	111.081534	123.1
[M+NH4]+	130.122633	145.9
[M+K]+	151.051968	129.3
[M+H-H2O]+	95.086070	118.7
[M+HCOO]-	157.087011	147.1
[M+CH3COO]-	171.102661	170.5
[M+Na-2H]-	133.063476	129.7
[M]+	112.08826142	124.7
[M]-	112.08935858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe