CID 3004331

Nsc645891

Structural Information

Molecular Formula
C12H8N4O3S
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)C(=O)C2C(=O)NC(=S)N2
InChI
InChI=1S/C12H8N4O3S/c13-5-6-3-1-2-4-7(6)14-11(19)9(17)8-10(18)16-12(20)15-8/h1-4,8H,(H,14,19)(H2,15,16,18,20)
InChIKey
ORACOXBRMZVSHL-UHFFFAOYSA-N
Compound name
N-(2-cyanophenyl)-2-oxo-2-(5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0317 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03898 171.6
[M+Na]+ 311.02092 180.1
[M-H]- 287.02442 172.6
[M+NH4]+ 306.06552 183.1
[M+K]+ 326.99486 174.6
[M+H-H2O]+ 271.02896 157.5
[M+HCOO]- 333.02990 180.8
[M+CH3COO]- 347.04555 205.6
[M+Na-2H]- 309.00637 168.5
[M]+ 288.03115 163.1
[M]- 288.03225 163.1
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.