CID 12363

Cycloheptene

Structural Information

Molecular Formula

C₇H₁₂

SMILES

C1CCC=CCC1

InChI

InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2

InChIKey

ZXIJMRYMVAMXQP-UHFFFAOYSA-N

Compound name

cycloheptene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 39
References: 103536
Patents: 96.0939 Da
Monoisotopic Mass: 3.4
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]+	97.101176	113.9
[M+Na]+	119.08312	117.1
[M-H]-	95.086624	117.8
[M+NH4]+	114.12772	135.2
[M+K]+	135.05706	120.4
[M+H-H2O]+	79.091160	109.9
[M+HCOO]-	141.09210	135.4
[M+CH3COO]-	155.10775	168.0
[M+Na-2H]-	117.06857	121.8
[M]+	96.093351	106.9
[M]-	96.094449	106.9

Literature stripe

literature stripe

Patent stripe

patents stripe