CID 549926

2-butyl-1,1,3-trimethylcyclohexane

Structural Information

Molecular Formula
C13H26
SMILES
CCCCC1C(CCCC1(C)C)C
InChI
InChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3
InChIKey
PUUCZCJOATUHNE-UHFFFAOYSA-N
Compound name
2-butyl-1,1,3-trimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

182.20345 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.210726 144.9
[M+Na]+ 205.192668 150.3
[M-H]- 181.196174 147.9
[M+NH4]+ 200.237273 167.5
[M+K]+ 221.166608 148.6
[M+H-H2O]+ 165.200710 140.3
[M+HCOO]- 227.201651 163.8
[M+CH3COO]- 241.217301 186.5
[M+Na-2H]- 203.178116 147.9
[M]+ 182.20290142 143.0
[M]- 182.20399858 143.0
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