CID 138174

7-methylcycloheptatriene

Structural Information

Molecular Formula
C8H10
SMILES
CC1C=CC=CC=C1
InChI
InChI=1S/C8H10/c1-8-6-4-2-3-5-7-8/h2-8H,1H3
InChIKey
OQWAEQHNVGGBHL-UHFFFAOYSA-N
Compound name
7-methylcyclohepta-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

36
Patents

106.07825 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.08553 114.1
[M+Na]+ 129.06747 119.9
[M-H]- 105.07097 118.9
[M+NH4]+ 124.11207 135.6
[M+K]+ 145.04141 122.9
[M+H-H2O]+ 89.075510 110.4
[M+HCOO]- 151.07645 138.1
[M+CH3COO]- 165.09210 171.2
[M+Na-2H]- 127.05292 122.8
[M]+ 106.07770 110.6
[M]- 106.07880 110.6
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