CID 3016523

4,8,8-trimethylnonane-4-thiol

Structural Information

Molecular Formula
C12H26S
SMILES
CCCC(C)(CCCC(C)(C)C)S
InChI
InChI=1S/C12H26S/c1-6-8-12(5,13)10-7-9-11(2,3)4/h13H,6-10H2,1-5H3
InChIKey
IXJVTPOKVBQHRE-UHFFFAOYSA-N
Compound name
4,8,8-trimethylnonane-4-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.17552 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.182796 151.4
[M+Na]+ 225.164738 157.1
[M-H]- 201.168244 151.5
[M+NH4]+ 220.209343 171.8
[M+K]+ 241.138678 155.2
[M+H-H2O]+ 185.172780 146.8
[M+HCOO]- 247.173721 164.8
[M+CH3COO]- 261.189371 189.5
[M+Na-2H]- 223.150186 153.2
[M]+ 202.17497142 155.9
[M]- 202.17606858 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.