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

555
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 151.3
[M+Na]+ 225.16474 155.8
[M-H]- 201.16824 150.8
[M+NH4]+ 220.20934 171.3
[M+K]+ 241.13868 153.6
[M+H-H2O]+ 185.17278 145.6
[M+HCOO]- 247.17372 166.6
[M+CH3COO]- 261.18937 190.2
[M+Na-2H]- 223.15019 150.5
[M]+ 202.17497 156.3
[M]- 202.17607 156.3
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