CID 5934800

Nsc622674

Structural Information

Molecular Formula
C12H21N5S4
SMILES
CCCCN\1/C(=N/C(=S)N(C)C)/SS/C1=N\C(=S)N(C)C
InChI
InChI=1S/C12H21N5S4/c1-6-7-8-17-11(13-9(18)15(2)3)20-21-12(17)14-10(19)16(4)5/h6-8H2,1-5H3/b13-11-,14-12-
InChIKey
VCNTXUVTNPELIL-XSYHWHKQSA-N
Compound name
(3Z)-3-[(5Z)-4-butyl-5-(dimethylcarbamothioylimino)-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07528 184.4
[M+Na]+ 386.05722 190.1
[M-H]- 362.06072 188.7
[M+NH4]+ 381.10182 198.5
[M+K]+ 402.03116 182.5
[M+H-H2O]+ 346.06526 175.2
[M+HCOO]- 408.06620 187.9
[M+CH3COO]- 422.08185 228.0
[M+Na-2H]- 384.04267 181.9
[M]+ 363.06745 185.4
[M]- 363.06855 185.4
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.