CID 3001880

Nsc659838

Structural Information

Molecular Formula
C13H11N5OS2
SMILES
CC(=O)NNC(=S)N/C=C(\C#N)/C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C13H11N5OS2/c1-8(19)17-18-13(20)15-7-9(6-14)12-16-10-4-2-3-5-11(10)21-12/h2-5,7H,1H3,(H,17,19)(H2,15,18,20)/b9-7+
InChIKey
DFXLNIBJTYMDMB-VQHVLOKHSA-N
Compound name
1-acetamido-3-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0405 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04778 184.3
[M+Na]+ 340.02972 193.1
[M-H]- 316.03322 186.8
[M+NH4]+ 335.07432 198.2
[M+K]+ 356.00366 187.4
[M+H-H2O]+ 300.03776 170.6
[M+HCOO]- 362.03870 194.1
[M+CH3COO]- 376.05435 216.7
[M+Na-2H]- 338.01517 184.6
[M]+ 317.03995 180.2
[M]- 317.04105 180.2
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.