CID 3004834

Nsc659952

Structural Information

Molecular Formula
C14H8N4OS2
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/N3C=CC(=O)NC3=S)/C#N
InChI
InChI=1S/C14H8N4OS2/c15-7-9(8-18-6-5-12(19)17-14(18)20)13-16-10-3-1-2-4-11(10)21-13/h1-6,8H,(H,17,19,20)/b9-8+
InChIKey
XWODPPIUXWOHKW-CMDGGOBGSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.01395 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.02123 178.8
[M+Na]+ 335.00317 193.2
[M-H]- 311.00667 181.2
[M+NH4]+ 330.04777 191.2
[M+K]+ 350.97711 184.2
[M+H-H2O]+ 295.01121 165.2
[M+HCOO]- 357.01215 185.9
[M+CH3COO]- 371.02780 187.8
[M+Na-2H]- 332.98862 178.5
[M]+ 312.01340 176.1
[M]- 312.01450 176.1
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.