CID 112817

2,2,4,4,6-pentamethylheptane

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4125
Patents

170.20345 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.21073 145.7
[M+Na]+ 193.19267 155.2
[M+NH4]+ 188.23727 153.7
[M+K]+ 209.16661 150.1
[M-H]- 169.19617 144.8
[M+Na-2H]- 191.17812 148.8
[M]+ 170.20290 146.9
[M]- 170.20400 146.9
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