CID 3063347

100524-52-5

Structural Information

Molecular Formula
C6H15N5S2
SMILES
C(CSC(=N)N)NCCSC(=N)N
InChI
InChI=1S/C6H15N5S2/c7-5(8)12-3-1-11-2-4-13-6(9)10/h11H,1-4H2,(H3,7,8)(H3,9,10)
InChIKey
PVACGOUAIZNGQB-UHFFFAOYSA-N
Compound name
2-(2-carbamimidoylsulfanylethylamino)ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.07689 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.08417 142.9
[M+Na]+ 244.06611 145.4
[M-H]- 220.06961 140.6
[M+NH4]+ 239.11071 158.7
[M+K]+ 260.04005 140.3
[M+H-H2O]+ 204.07415 134.7
[M+HCOO]- 266.07509 156.0
[M+CH3COO]- 280.09074 198.2
[M+Na-2H]- 242.05156 142.6
[M]+ 221.07634 137.5
[M]- 221.07744 137.5
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.