CID 10931427

1,3,5-trimethyl-1,4-cyclohexadiene

Structural Information

Molecular Formula
C9H14
SMILES
CC1C=C(CC(=C1)C)C
InChI
InChI=1S/C9H14/c1-7-4-8(2)6-9(3)5-7/h4-5,7H,6H2,1-3H3
InChIKey
FWNSPYIKHBSEAH-UHFFFAOYSA-N
Compound name
1,3,5-trimethylcyclohexa-1,4-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

93
Patents

122.10955 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.116826 123.6
[M+Na]+ 145.098768 131.9
[M-H]- 121.102274 127.7
[M+NH4]+ 140.143373 146.7
[M+K]+ 161.072708 130.5
[M+H-H2O]+ 105.106810 118.9
[M+HCOO]- 167.107751 146.8
[M+CH3COO]- 181.123401 174.1
[M+Na-2H]- 143.084216 129.8
[M]+ 122.10900142 122.9
[M]- 122.11009858 122.9
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