CID 19969

1,3-cycloheptadiene

Structural Information

Molecular Formula

C₇H₁₀

SMILES

C1CC=CC=CC1

InChI

InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2

InChIKey

GWYPDXLJACEENP-UHFFFAOYSA-N

Compound name

cyclohepta-1,3-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 27
References: 17745
Patents: 94.07825 Da
Monoisotopic Mass: 2.7
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]+	95.085526	114.5
[M+Na]+	117.06747	125.4
[M+NH4]+	112.11207	124.0
[M+K]+	133.04141	120.2
[M-H]-	93.070974	117.4
[M+Na-2H]-	115.05292	123.1
[M]+	94.077701	116.9
[M]-	94.078799	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe