CID 3004846

Nsc659965

Structural Information

Molecular Formula
C12H8N4S3
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/NC(=S)C(=S)N)/C#N
InChI
InChI=1S/C12H8N4S3/c13-5-7(6-15-11(18)10(14)17)12-16-8-3-1-2-4-9(8)19-12/h1-4,6H,(H2,14,17)(H,15,18)/b7-6+
InChIKey
ZBKOFYCNNKWNBU-VOTSOKGWSA-N
Compound name
N'-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanedithioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.99112 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99840 182.2
[M+Na]+ 326.98034 192.7
[M-H]- 302.98384 184.4
[M+NH4]+ 322.02494 196.8
[M+K]+ 342.95428 185.3
[M+H-H2O]+ 286.98838 170.0
[M+HCOO]- 348.98932 185.2
[M+CH3COO]- 363.00497 189.9
[M+Na-2H]- 324.96579 180.8
[M]+ 303.99057 176.7
[M]- 303.99167 176.7
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.