CID 414147

Dtxsid20712779

Structural Information

Molecular Formula
C8H12N4S3
SMILES
C1=C(SC(=C1)CSC(=N)N)CSC(=N)N
InChI
InChI=1S/C8H12N4S3/c9-7(10)13-3-5-1-2-6(15-5)4-14-8(11)12/h1-2H,3-4H2,(H3,9,10)(H3,11,12)
InChIKey
XGDUNTSTRCLVLN-UHFFFAOYSA-N
Compound name
[5-(carbamimidoylsulfanylmethyl)thiophen-2-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

260.0224 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02968 151.7
[M+Na]+ 283.01162 156.9
[M-H]- 259.01512 152.4
[M+NH4]+ 278.05622 168.1
[M+K]+ 298.98556 149.0
[M+H-H2O]+ 243.01966 144.2
[M+HCOO]- 305.02060 159.5
[M+CH3COO]- 319.03625 200.7
[M+Na-2H]- 280.99707 150.0
[M]+ 260.02185 146.8
[M]- 260.02295 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe