CID 3004755

Nsc659693

Structural Information

Molecular Formula
C12H9N3S2
SMILES
CC(=S)N/C=C(\C#N)/C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C12H9N3S2/c1-8(16)14-7-9(6-13)12-15-10-4-2-3-5-11(10)17-12/h2-5,7H,1H3,(H,14,16)/b9-7+
InChIKey
AKAWTXVMGNKRGB-VQHVLOKHSA-N
Compound name
N-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0238 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.03108 168.5
[M+Na]+ 282.01302 180.3
[M-H]- 258.01652 172.0
[M+NH4]+ 277.05762 185.8
[M+K]+ 297.98696 174.0
[M+H-H2O]+ 242.02106 155.9
[M+HCOO]- 304.02200 178.1
[M+CH3COO]- 318.03765 178.5
[M+Na-2H]- 279.99847 168.6
[M]+ 259.02325 166.0
[M]- 259.02435 166.0
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.