CID 3003872

Nsc187527

Structural Information

Molecular Formula
C7H12N4O3S3
SMILES
C1=C(NC(=S)N1)CCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C7H12N4O3S3/c8-6(4-16-17(12,13)14)9-2-1-5-3-10-7(15)11-5/h3H,1-2,4H2,(H2,8,9)(H2,10,11,15)(H,12,13,14)
InChIKey
RCPDJEZBCGSLOU-UHFFFAOYSA-N
Compound name
4-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-2-sulfanylidene-1,3-dihydroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.00714 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.01442 161.5
[M+Na]+ 318.99636 168.3
[M-H]- 294.99986 158.0
[M+NH4]+ 314.04096 173.6
[M+K]+ 334.97030 159.5
[M+H-H2O]+ 279.00440 155.2
[M+HCOO]- 341.00534 164.7
[M+CH3COO]- 355.02099 194.0
[M+Na-2H]- 316.98181 161.0
[M]+ 296.00659 158.7
[M]- 296.00769 158.7
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.