CID 104680

Octane, 6-chloro-2,6-dimethyl-

Structural Information

Molecular Formula
C10H21Cl
SMILES
CCC(C)(CCCC(C)C)Cl
InChI
InChI=1S/C10H21Cl/c1-5-10(4,11)8-6-7-9(2)3/h9H,5-8H2,1-4H3
InChIKey
DNDQHMRAIADVMA-UHFFFAOYSA-N
Compound name
6-chloro-2,6-dimethyloctane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

176.13318 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.14046 142.5
[M+Na]+ 199.12240 149.2
[M-H]- 175.12590 142.5
[M+NH4]+ 194.16700 164.1
[M+K]+ 215.09634 146.6
[M+H-H2O]+ 159.13044 139.2
[M+HCOO]- 221.13138 158.0
[M+CH3COO]- 235.14703 184.5
[M+Na-2H]- 197.10785 146.5
[M]+ 176.13263 146.0
[M]- 176.13373 146.0
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