CID 39499

3,3,4-trimethyldecane

Structural Information

Molecular Formula
C13H28
SMILES
CCCCCCC(C)C(C)(C)CC
InChI
InChI=1S/C13H28/c1-6-8-9-10-11-12(3)13(4,5)7-2/h12H,6-11H2,1-5H3
InChIKey
AVICXEDVKYYQCS-UHFFFAOYSA-N
Compound name
3,3,4-trimethyldecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

184.2191 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.22638 150.5
[M+Na]+ 207.20832 155.2
[M-H]- 183.21182 150.1
[M+NH4]+ 202.25292 171.0
[M+K]+ 223.18226 154.1
[M+H-H2O]+ 167.21636 145.9
[M+HCOO]- 229.21730 169.6
[M+CH3COO]- 243.23295 189.8
[M+Na-2H]- 205.19377 153.4
[M]+ 184.21855 153.5
[M]- 184.21965 153.5
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