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
4
Annotation Hits

146
References

28198
Patents

92.0626 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 93.069876 110.5
[M+Na]+ 115.05182 115.8
[M-H]- 91.055324 115.1
[M+NH4]+ 110.09642 132.2
[M+K]+ 131.02576 118.9
[M+H-H2O]+ 75.059860 106.8
[M+HCOO]- 137.06080 134.7
[M+CH3COO]- 151.07645 167.4
[M+Na-2H]- 113.03727 120.4
[M]+ 92.062051 106.3
[M]- 92.063149 106.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.