CID 11000

Cycloheptatriene

Structural Information

Molecular Formula

C₇H₈

SMILES

C1C=CC=CC=C1

InChI

InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

InChIKey

CHVJITGCYZJHLR-UHFFFAOYSA-N

Compound name

cyclohepta-1,3,5-triene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 146
References: 14770
Patents: 92.0626 Da
Monoisotopic Mass: 2.6
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]+	93.069876	112.7
[M+Na]+	115.05182	124.5
[M+NH4]+	110.09642	122.3
[M+K]+	131.02576	119.1
[M-H]-	91.055324	115.8
[M+Na-2H]-	113.03727	122.2
[M]+	92.062051	115.4
[M]-	92.063149	115.4

Literature stripe

literature stripe

Patent stripe

patents stripe