CID 3004725

Nsc659638

Structural Information

Molecular Formula
C9H6N4O5S
SMILES
C1C(=O)NC(=S)N(C1=O)C=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C9H6N4O5S/c14-4-1-5(15)13(9(19)10-4)2-3-6(16)11-8(18)12-7(3)17/h2H,1H2,(H,10,14,19)(H2,11,12,16,17,18)
InChIKey
GAGFZQWYRLNLIT-UHFFFAOYSA-N
Compound name
5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.0059 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.01318 163.9
[M+Na]+ 304.99512 172.0
[M-H]- 280.99862 161.0
[M+NH4]+ 300.03972 172.4
[M+K]+ 320.96906 164.7
[M+H-H2O]+ 265.00316 156.7
[M+HCOO]- 327.00410 168.5
[M+CH3COO]- 341.01975 189.9
[M+Na-2H]- 302.98057 160.2
[M]+ 282.00535 156.1
[M]- 282.00645 156.1
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.