CID 11612

3-heptene

Structural Information

Molecular Formula

C₇H₁₄

SMILES

CCCC=CCC

InChI

InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3

InChIKey

WZHKDGJSXCTSCK-UHFFFAOYSA-N

Compound name

hept-3-ene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 22160
Patents: 98.10955 Da
Monoisotopic Mass: 3.1
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	121.4
[M+Na]+	121.09877	128.6
[M-H]-	97.102274	121.7
[M+NH4]+	116.14337	145.2
[M+K]+	137.07271	127.9
[M+H-H2O]+	81.106810	117.4
[M+HCOO]-	143.10775	145.2
[M+CH3COO]-	157.12340	168.9
[M+Na-2H]-	119.08422	128.3
[M]+	98.109001	122.4
[M]-	98.110099	122.4

Literature stripe

literature stripe

Patent stripe

patents stripe