CID 116338

64039-26-5

Structural Information

Molecular Formula
C7H16N6OS2
SMILES
C(CSC(=N)N)NC(=O)NCCSC(=N)N
InChI
InChI=1S/C7H16N6OS2/c8-5(9)15-3-1-12-7(14)13-2-4-16-6(10)11/h1-4H2,(H3,8,9)(H3,10,11)(H2,12,13,14)
InChIKey
CKUDWRYNCMLQGG-UHFFFAOYSA-N
Compound name
2-(2-carbamimidoylsulfanylethylcarbamoylamino)ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.0827 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08998 152.5
[M+Na]+ 287.07192 153.5
[M-H]- 263.07542 149.8
[M+NH4]+ 282.11652 166.0
[M+K]+ 303.04586 148.7
[M+H-H2O]+ 247.07996 143.4
[M+HCOO]- 309.08090 165.4
[M+CH3COO]- 323.09655 207.5
[M+Na-2H]- 285.05737 151.7
[M]+ 264.08215 146.4
[M]- 264.08325 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.