CID 24745688

Cyanomethyl dodecyl trithiocarbonate

Structural Information

Molecular Formula
C15H27NS3
SMILES
CCCCCCCCCCCCSC(=S)SCC#N
InChI
InChI=1S/C15H27NS3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15(17)19-14-12-16/h2-11,13-14H2,1H3
InChIKey
URUIKGRSOJEVQG-UHFFFAOYSA-N
Compound name
2-dodecylsulfanylcarbothioylsulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

850
Patents

317.13055 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13783 173.5
[M+Na]+ 340.11977 179.5
[M-H]- 316.12327 173.8
[M+NH4]+ 335.16437 187.7
[M+K]+ 356.09371 174.2
[M+H-H2O]+ 300.12781 161.0
[M+HCOO]- 362.12875 174.5
[M+CH3COO]- 376.14440 216.6
[M+Na-2H]- 338.10522 169.5
[M]+ 317.13000 173.6
[M]- 317.13110 173.6
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