CID 218323

1,1'-ethylenebis(3-(2-(amidinothio)ethyl)urea) dihydrochloride

Structural Information

Molecular Formula
C10H22N8O2S2
SMILES
C(CNC(=O)NCCSC(=N)N)NC(=O)NCCSC(=N)N
InChI
InChI=1S/C10H22N8O2S2/c11-7(12)21-5-3-17-9(19)15-1-2-16-10(20)18-4-6-22-8(13)14/h1-6H2,(H3,11,12)(H3,13,14)(H2,15,17,19)(H2,16,18,20)
InChIKey
IIAQEVQFHOXPMQ-UHFFFAOYSA-N
Compound name
2-[2-(2-carbamimidoylsulfanylethylcarbamoylamino)ethylcarbamoylamino]ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1307 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13798 168.6
[M+Na]+ 373.11992 166.5
[M-H]- 349.12342 165.2
[M+NH4]+ 368.16452 177.7
[M+K]+ 389.09386 162.2
[M+H-H2O]+ 333.12796 157.8
[M+HCOO]- 395.12890 181.8
[M+CH3COO]- 409.14455 228.3
[M+Na-2H]- 371.10537 168.1
[M]+ 350.13015 161.9
[M]- 350.13125 161.9
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.