CID 3001054

2,3,10,11-tetrathia-5,8-diazadodecanebis(thioic) acid, 4,9-dithioxo-, o,o-dibutyl ester

Structural Information

Molecular Formula
C14H24N2O2S8
SMILES
CCCCOC(=S)SSC(=S)NCCNC(=S)SSC(=S)OCCCC
InChI
InChI=1S/C14H24N2O2S8/c1-3-5-9-17-13(21)25-23-11(19)15-7-8-16-12(20)24-26-14(22)18-10-6-4-2/h3-10H2,1-2H3,(H,15,19)(H,16,20)
InChIKey
WNMCEVBWQIEBOD-UHFFFAOYSA-N
Compound name
O-butyl [2-[(butoxycarbothioyldisulfanyl)carbothioylamino]ethylcarbamothioyldisulfanyl]methanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.96036 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.96764 242.9
[M+Na]+ 530.94958 240.2
[M-H]- 506.95308 230.0
[M+NH4]+ 525.99418 242.4
[M+K]+ 546.92352 217.2
[M+H-H2O]+ 490.95762 231.4
[M+HCOO]- 552.95856 216.0
[M+CH3COO]- 566.97421 235.7
[M+Na-2H]- 528.93503 243.1
[M]+ 507.95981 221.2
[M]- 507.96091 221.2
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.