CID 3004711

Nsc659617

Structural Information

Molecular Formula
C7H6N4O2S
SMILES
C1C(=O)NC(=S)N1/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C7H6N4O2S/c8-1-4(6(9)13)2-11-3-5(12)10-7(11)14/h2H,3H2,(H2,9,13)(H,10,12,14)/b4-2+
InChIKey
HFZAHFWOUCFBJF-DUXPYHPUSA-N
Compound name
(E)-2-cyano-3-(4-oxo-2-sulfanylideneimidazolidin-1-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.02115 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02843 150.0
[M+Na]+ 233.01037 158.7
[M-H]- 209.01387 149.4
[M+NH4]+ 228.05497 165.1
[M+K]+ 248.98431 155.8
[M+H-H2O]+ 193.01841 136.7
[M+HCOO]- 255.01935 160.0
[M+CH3COO]- 269.03500 194.5
[M+Na-2H]- 230.99582 147.1
[M]+ 210.02060 141.3
[M]- 210.02170 141.3
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.