CID 31259

2,2,4,6,6-pentamethylhept-3-ene

Structural Information

Molecular Formula
C12H24
SMILES
CC(=CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3
InChIKey
NBUMCEJRJRRLCA-UHFFFAOYSA-N
Compound name
2,2,4,6,6-pentamethylhept-3-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

718
Patents

168.1878 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.19508 142.6
[M+Na]+ 191.17702 148.8
[M-H]- 167.18052 143.0
[M+NH4]+ 186.22162 164.0
[M+K]+ 207.15096 147.8
[M+H-H2O]+ 151.18506 139.2
[M+HCOO]- 213.18600 160.7
[M+CH3COO]- 227.20165 184.1
[M+Na-2H]- 189.16247 147.0
[M]+ 168.18725 143.7
[M]- 168.18835 143.7
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