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

9
Annotation Hits: 252
References: 42037
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	131.7
[M-H]-	113.09718	124.8
[M+NH4]+	132.13828	147.5
[M+K]+	153.06762	131.3
[M+H-H2O]+	97.101720	120.2
[M+HCOO]-	159.10266	148.5
[M+CH3COO]-	173.11831	171.4
[M+Na-2H]-	135.07913	131.3
[M]+	114.10391	127.1
[M]-	114.10501	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe