CID 537765

2,3,6,7-tetramethyloctane

Structural Information

Molecular Formula
C12H26
SMILES
CC(C)C(C)CCC(C)C(C)C
InChI
InChI=1S/C12H26/c1-9(2)11(5)7-8-12(6)10(3)4/h9-12H,7-8H2,1-6H3
InChIKey
FZCGYGCYZRXLDY-UHFFFAOYSA-N
Compound name
2,3,6,7-tetramethyloctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
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 146.8
[M+Na]+ 193.192668 150.8
[M-H]- 169.196174 146.5
[M+NH4]+ 188.237273 167.5
[M+K]+ 209.166608 150.9
[M+H-H2O]+ 153.200710 142.0
[M+HCOO]- 215.201651 164.7
[M+CH3COO]- 229.217301 189.0
[M+Na-2H]- 191.178116 145.8
[M]+ 170.20290142 147.8
[M]- 170.20399858 147.8
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