CID 3034170

6142-41-2

Structural Information

Molecular Formula
C13H26N4S5
SMILES
CCN(CC)C(=S)SCNC(=S)NCSC(=S)N(CC)CC
InChI
InChI=1S/C13H26N4S5/c1-5-16(6-2)12(19)21-9-14-11(18)15-10-22-13(20)17(7-3)8-4/h5-10H2,1-4H3,(H2,14,15,18)
InChIKey
SPQBHESGHZSSMQ-UHFFFAOYSA-N
Compound name
(diethylcarbamothioylsulfanylmethylcarbamothioylamino)methyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.0761 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08338 190.5
[M+Na]+ 421.06532 189.3
[M-H]- 397.06882 186.1
[M+NH4]+ 416.10992 198.8
[M+K]+ 437.03926 177.3
[M+H-H2O]+ 381.07336 179.8
[M+HCOO]- 443.07430 181.1
[M+CH3COO]- 457.08995 231.8
[M+Na-2H]- 419.05077 188.3
[M]+ 398.07555 184.0
[M]- 398.07665 184.0
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.