CID 81419

6965-23-7

Structural Information

Molecular Formula
C10H18N6O2S2
SMILES
C(CSC(=N)N)C1C(=O)NC(C(=O)N1)CCSC(=N)N
InChI
InChI=1S/C10H18N6O2S2/c11-9(12)19-3-1-5-7(17)16-6(8(18)15-5)2-4-20-10(13)14/h5-6H,1-4H2,(H3,11,12)(H3,13,14)(H,15,18)(H,16,17)
InChIKey
RONFRKKUMMJVNT-UHFFFAOYSA-N
Compound name
2-[5-(2-carbamimidoylsulfanylethyl)-3,6-dioxopiperazin-2-yl]ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.09326 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10054 166.0
[M+Na]+ 341.08248 168.2
[M-H]- 317.08598 161.3
[M+NH4]+ 336.12708 174.7
[M+K]+ 357.05642 160.4
[M+H-H2O]+ 301.09052 158.3
[M+HCOO]- 363.09146 170.6
[M+CH3COO]- 377.10711 209.3
[M+Na-2H]- 339.06793 162.5
[M]+ 318.09271 157.0
[M]- 318.09381 157.0
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.