CID 3004827

Nsc659847

Structural Information

Molecular Formula
C13H10N4S2
SMILES
C1CN(C(=S)N1)/C=C(\C#N)/C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H10N4S2/c14-7-9(8-17-6-5-15-13(17)18)12-16-10-3-1-2-4-11(10)19-12/h1-4,8H,5-6H2,(H,15,18)/b9-8+
InChIKey
QKBYJDMXURIJTE-CMDGGOBGSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0347 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04198 171.8
[M+Na]+ 309.02392 184.7
[M-H]- 285.02742 174.3
[M+NH4]+ 304.06852 187.0
[M+K]+ 324.99786 177.2
[M+H-H2O]+ 269.03196 158.9
[M+HCOO]- 331.03290 177.7
[M+CH3COO]- 345.04855 181.0
[M+Na-2H]- 307.00937 168.7
[M]+ 286.03415 167.1
[M]- 286.03525 167.1
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.