CID 85731

Dodecane-2-thiol

Structural Information

Molecular Formula
C12H26S
SMILES
CCCCCCCCCCC(C)S
InChI
InChI=1S/C12H26S/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12-13H,3-11H2,1-2H3
InChIKey
UROXMPKAGAWKPP-UHFFFAOYSA-N
Compound name
dodecane-2-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

513
Patents

202.17552 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.18280 151.5
[M+Na]+ 225.16474 160.9
[M+NH4]+ 220.20934 160.1
[M+K]+ 241.13868 151.4
[M-H]- 201.16824 152.0
[M+Na-2H]- 223.15019 153.8
[M]+ 202.17497 153.4
[M]- 202.17607 153.4
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