CID 23652

2,2,3,3,5,6,6-heptamethylheptane

Structural Information

Molecular Formula
C14H30
SMILES
CC(CC(C)(C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C14H30/c1-11(12(2,3)4)10-14(8,9)13(5,6)7/h11H,10H2,1-9H3
InChIKey
OTNCYIBPUVFLLZ-UHFFFAOYSA-N
Compound name
2,2,3,3,5,6,6-heptamethylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

198.23476 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.242036 150.8
[M+Na]+ 221.223978 156.2
[M-H]- 197.227484 151.1
[M+NH4]+ 216.268583 171.2
[M+K]+ 237.197918 155.9
[M+H-H2O]+ 181.232020 147.6
[M+HCOO]- 243.232961 166.6
[M+CH3COO]- 257.248611 192.5
[M+Na-2H]- 219.209426 155.2
[M]+ 198.23421142 153.0
[M]- 198.23530858 153.0
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