CID 32793

Tert-dodecanethiol

Structural Information

Molecular Formula
C12H26S
SMILES
CC(C)C(C)(C)C(C)(C)C(C)(C)S
InChI
InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3
InChIKey
YAJYJWXEWKRTPO-UHFFFAOYSA-N
Compound name
2,3,3,4,4,5-hexamethylhexane-2-thiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

38666
Patents

202.17552 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.182796 148.4
[M+Na]+ 225.164738 154.1
[M-H]- 201.168244 148.8
[M+NH4]+ 220.209343 168.7
[M+K]+ 241.138678 153.2
[M+H-H2O]+ 185.172780 144.5
[M+HCOO]- 247.173721 159.3
[M+CH3COO]- 261.189371 191.5
[M+Na-2H]- 223.150186 150.4
[M]+ 202.17497142 151.9
[M]- 202.17606858 151.9
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