CID 26058

2,2,4,6,6-pentamethylheptane

Structural Information

Molecular Formula
C12H26
SMILES
CC(CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
InChIKey
VKPSKYDESGTTFR-UHFFFAOYSA-N
Compound name
2,2,4,6,6-pentamethylheptane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

29467
Patents

170.20345 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.210726 144.2
[M+Na]+ 193.192668 150.0
[M-H]- 169.196174 144.5
[M+NH4]+ 188.237273 165.6
[M+K]+ 209.166608 149.7
[M+H-H2O]+ 153.200710 140.7
[M+HCOO]- 215.201651 162.2
[M+CH3COO]- 229.217301 185.9
[M+Na-2H]- 191.178116 148.6
[M]+ 170.20290142 146.2
[M]- 170.20399858 146.2
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