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

726
Patents

168.1878 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.195076 142.6
[M+Na]+ 191.177018 148.8
[M-H]- 167.180524 143.0
[M+NH4]+ 186.221623 164.0
[M+K]+ 207.150958 147.8
[M+H-H2O]+ 151.185060 139.2
[M+HCOO]- 213.186001 160.7
[M+CH3COO]- 227.201651 184.1
[M+Na-2H]- 189.162466 147.0
[M]+ 168.18725142 143.7
[M]- 168.18834858 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