CID 11610

1-heptene

Structural Information

Molecular Formula

C₇H₁₄

SMILES

CCCCCC=C

InChI

InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3

InChIKey

ZGEGCLOFRBLKSE-UHFFFAOYSA-N

Compound name

hept-1-ene

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 33
References: 108889
Patents: 98.10955 Da
Monoisotopic Mass: 4.0
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]+	99.116826	121.2
[M+Na]+	121.09877	128.4
[M-H]-	97.102274	121.5
[M+NH4]+	116.14337	144.9
[M+K]+	137.07271	127.6
[M+H-H2O]+	81.106810	117.2
[M+HCOO]-	143.10775	144.9
[M+CH3COO]-	157.12340	169.6
[M+Na-2H]-	119.08422	128.1
[M]+	98.109001	122.3
[M]-	98.110099	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe