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: 25074
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	112.1
[M+Na]+	117.067468	116.4
[M-H]-	93.070974	116.4
[M+NH4]+	112.112073	133.7
[M+K]+	133.041408	119.6
[M+H-H2O]+	77.075510	108.3
[M+HCOO]-	139.076451	135.0
[M+CH3COO]-	153.092101	167.7
[M+Na-2H]-	115.052916	121.0
[M]+	94.07770142	106.5
[M]-	94.07879858	106.5

Literature stripe

literature stripe

Patent stripe

patents stripe