CID 138150

1,5-dimethyl-1,4-cyclohexadiene

Structural Information

Molecular Formula
C8H12
SMILES
CC1=CCC=C(C1)C
InChI
InChI=1S/C8H12/c1-7-4-3-5-8(2)6-7/h4-5H,3,6H2,1-2H3
InChIKey
TYMUFQXLPNZKGZ-UHFFFAOYSA-N
Compound name
1,5-dimethylcyclohexa-1,4-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

108.0939 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 119.8
[M+Na]+ 131.083118 127.6
[M-H]- 107.086624 123.7
[M+NH4]+ 126.127723 143.1
[M+K]+ 147.057058 126.4
[M+H-H2O]+ 91.091160 115.1
[M+HCOO]- 153.092101 143.3
[M+CH3COO]- 167.107751 169.9
[M+Na-2H]- 129.068566 127.2
[M]+ 108.09335142 118.3
[M]- 108.09444858 118.3
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