CID 3004613

Nsc658816

Structural Information

Molecular Formula
C7H4N4OS
SMILES
C1C(=O)N(C(=S)N1)C=C(C#N)C#N
InChI
InChI=1S/C7H4N4OS/c8-1-5(2-9)4-11-6(12)3-10-7(11)13/h4H,3H2,(H,10,13)
InChIKey
ZRKZMOFLAHHXRO-UHFFFAOYSA-N
Compound name
2-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.01057 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.01785 156.1
[M+Na]+ 214.99979 165.6
[M-H]- 191.00329 157.4
[M+NH4]+ 210.04439 168.1
[M+K]+ 230.97373 163.1
[M+H-H2O]+ 175.00783 140.1
[M+HCOO]- 237.00877 161.6
[M+CH3COO]- 251.02442 211.4
[M+Na-2H]- 212.98524 153.7
[M]+ 192.01002 146.4
[M]- 192.01112 146.4
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.