CID 121731

1-methyl-1,3-cyclohexadiene

Structural Information

Molecular Formula
C7H10
SMILES
CC1=CC=CCC1
InChI
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
InChIKey
QMFJIJFIHIDENY-UHFFFAOYSA-N
Compound name
1-methylcyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

2183
Patents

94.07825 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.085526 115.9
[M+Na]+ 117.067468 123.1
[M-H]- 93.070974 119.6
[M+NH4]+ 112.112073 139.5
[M+K]+ 133.041408 122.3
[M+H-H2O]+ 77.075510 111.1
[M+HCOO]- 139.076451 139.8
[M+CH3COO]- 153.092101 165.8
[M+Na-2H]- 115.052916 124.5
[M]+ 94.07770142 113.7
[M]- 94.07879858 113.7
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