CID 131752223

1,2-dimethyl-4-(6-methyl-4-heptenyl)-1,3-cyclohexadiene

Structural Information

Molecular Formula
C16H26
SMILES
CC1=C(C=C(CC1)CCC/C=C/C(C)C)C
InChI
InChI=1S/C16H26/c1-13(2)8-6-5-7-9-16-11-10-14(3)15(4)12-16/h6,8,12-13H,5,7,9-11H2,1-4H3/b8-6+
InChIKey
XYIGWLWHEYDGNU-SOFGYWHQSA-N
Compound name
1,2-dimethyl-4-[(E)-6-methylhept-4-enyl]cyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.20345 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.210726 155.2
[M+Na]+ 241.192668 160.7
[M-H]- 217.196174 158.1
[M+NH4]+ 236.237273 174.3
[M+K]+ 257.166608 157.2
[M+H-H2O]+ 201.200710 149.2
[M+HCOO]- 263.201651 175.2
[M+CH3COO]- 277.217301 194.5
[M+Na-2H]- 239.178116 156.1
[M]+ 218.20290142 155.6
[M]- 218.20399858 155.6
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

No patent data available for this compound.