CID 9578847

Nsc630993

Structural Information

Molecular Formula
C16H21N5O2S4
SMILES
CSCCC(C(=O)O)NC(=S)N/N=C(/C=N/NC(=S)SC)\C1=CC=CC=C1
InChI
InChI=1S/C16H21N5O2S4/c1-26-9-8-12(14(22)23)18-15(24)20-19-13(10-17-21-16(25)27-2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,21,25)(H,22,23)(H2,18,20,24)/b17-10+,19-13-
InChIKey
YEWIKFNEIMSYAW-HVFGMAQXSA-N
Compound name
4-methylsulfanyl-2-[[(E)-[(2E)-2-(methylsulfanylcarbothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.0578 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.06508 197.4
[M+Na]+ 466.04702 195.9
[M-H]- 442.05052 195.8
[M+NH4]+ 461.09162 203.7
[M+K]+ 482.02096 185.0
[M+H-H2O]+ 426.05506 186.9
[M+HCOO]- 488.05600 196.3
[M+CH3COO]- 502.07165 236.1
[M+Na-2H]- 464.03247 198.0
[M]+ 443.05725 192.5
[M]- 443.05835 192.5
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.