CID 474278

S-(thiiran-2-ylmethyl) hexadecanethioate

Structural Information

Molecular Formula
C19H36OS2
SMILES
CCCCCCCCCCCCCCCC(=O)SCC1CS1
InChI
InChI=1S/C19H36OS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)22-17-18-16-21-18/h18H,2-17H2,1H3
InChIKey
CNRPWSAHAUHHNV-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) hexadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.22076 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22804 174.8
[M+Na]+ 367.20998 178.0
[M-H]- 343.21348 176.6
[M+NH4]+ 362.25458 184.4
[M+K]+ 383.18392 171.8
[M+H-H2O]+ 327.21802 166.4
[M+HCOO]- 389.21896 183.7
[M+CH3COO]- 403.23461 215.5
[M+Na-2H]- 365.19543 170.6
[M]+ 344.22021 184.2
[M]- 344.22131 184.2
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.