CID 43925

4-ethyl-2,2,6,6-tetramethylheptane

Structural Information

Molecular Formula
C13H28
SMILES
CCC(CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C13H28/c1-8-11(9-12(2,3)4)10-13(5,6)7/h11H,8-10H2,1-7H3
InChIKey
HCYDMRODXAVTKT-UHFFFAOYSA-N
Compound name
4-ethyl-2,2,6,6-tetramethylheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

184.2191 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.226376 149.0
[M+Na]+ 207.208318 154.4
[M-H]- 183.211824 149.1
[M+NH4]+ 202.252923 169.8
[M+K]+ 223.182258 153.7
[M+H-H2O]+ 167.216360 145.2
[M+HCOO]- 229.217301 166.6
[M+CH3COO]- 243.232951 188.9
[M+Na-2H]- 205.193766 152.8
[M]+ 184.21855142 151.3
[M]- 184.21964858 151.3
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