CID 84164

2,4,4,6,6-pentamethyl-1-heptene

Structural Information

Molecular Formula
C12H24
SMILES
CC(=C)CC(C)(C)CC(C)(C)C
InChI
InChI=1S/C12H24/c1-10(2)8-12(6,7)9-11(3,4)5/h1,8-9H2,2-7H3
InChIKey
NSSBKMKRTGHAAN-UHFFFAOYSA-N
Compound name
2,4,4,6,6-pentamethylhept-1-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

132
Patents

168.1878 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.19508 142.3
[M+Na]+ 191.17702 148.3
[M-H]- 167.18052 142.5
[M+NH4]+ 186.22162 163.5
[M+K]+ 207.15096 147.3
[M+H-H2O]+ 151.18506 138.8
[M+HCOO]- 213.18600 160.4
[M+CH3COO]- 227.20165 185.5
[M+Na-2H]- 189.16247 146.7
[M]+ 168.18725 143.6
[M]- 168.18835 143.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe