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

5990
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 144.1
[M+Na]+ 193.19267 149.8
[M-H]- 169.19617 144.3
[M+NH4]+ 188.23727 165.4
[M+K]+ 209.16661 149.4
[M+H-H2O]+ 153.20071 140.5
[M+HCOO]- 215.20165 162.0
[M+CH3COO]- 229.21730 186.5
[M+Na-2H]- 191.17812 148.4
[M]+ 170.20290 146.1
[M]- 170.20400 146.1
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