CID 98239886

1403579-59-8

Structural Information

Molecular Formula
C21H38O2S3
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OCCC=C
InChI
InChI=1S/C21H38O2S3/c1-5-7-9-10-11-12-13-14-15-16-18-25-20(24)26-21(3,4)19(22)23-17-8-6-2/h6H,2,5,7-18H2,1,3-4H3
InChIKey
PJYDHYBGYFGBRC-UHFFFAOYSA-N
Compound name
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

141
Patents

418.2034 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.21068 201.5
[M+Na]+ 441.19262 202.1
[M-H]- 417.19612 198.0
[M+NH4]+ 436.23722 212.1
[M+K]+ 457.16656 193.7
[M+H-H2O]+ 401.20066 193.6
[M+HCOO]- 463.20160 200.7
[M+CH3COO]- 477.21725 225.1
[M+Na-2H]- 439.17807 194.4
[M]+ 418.20285 208.3
[M]- 418.20395 208.3
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

patents stripe