CID 561243

7-ethyl-1,3,5-cycloheptatriene

Structural Information

Molecular Formula
C9H12
SMILES
CCC1C=CC=CC=C1
InChI
InChI=1S/C9H12/c1-2-9-7-5-3-4-6-8-9/h3-9H,2H2,1H3
InChIKey
DKCPRYXLHFWDCQ-UHFFFAOYSA-N
Compound name
7-ethylcyclohepta-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

120.0939 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.101176 118.6
[M+Na]+ 143.083118 124.1
[M-H]- 119.086624 123.3
[M+NH4]+ 138.127723 139.7
[M+K]+ 159.057058 126.8
[M+H-H2O]+ 103.091160 114.8
[M+HCOO]- 165.092101 142.3
[M+CH3COO]- 179.107751 174.0
[M+Na-2H]- 141.068566 126.8
[M]+ 120.09335142 115.5
[M]- 120.09444858 115.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe