CID 8130

Heptanal

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCCCCCC=O

InChI

InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

InChIKey

FXHGMKSSBGDXIY-UHFFFAOYSA-N

Compound name

heptanal

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 253
References: 37270
Patents: 114.10446 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]+	115.11174	124.6
[M+Na]+	137.09368	135.6
[M+NH4]+	132.13828	133.1
[M+K]+	153.06762	128.9
[M-H]-	113.09718	124.6
[M+Na-2H]-	135.07913	129.1
[M]+	114.10391	126.0
[M]-	114.10501	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe