CID 6477291

Chembl4209245

Structural Information

Molecular Formula
C9H9N5O2S2
SMILES
CN1C(=CN=C1C2=NN=C(S2)SCC=C)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O2S2/c1-3-4-17-9-12-11-8(18-9)7-10-5-6(13(7)2)14(15)16/h3,5H,1,4H2,2H3
InChIKey
RKDGUEOGYFXQEN-UHFFFAOYSA-N
Compound name
2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

283.01978 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02706 157.9
[M+Na]+ 306.00900 169.6
[M-H]- 282.01250 161.8
[M+NH4]+ 301.05360 172.7
[M+K]+ 321.98294 160.5
[M+H-H2O]+ 266.01704 155.1
[M+HCOO]- 328.01798 172.5
[M+CH3COO]- 342.03363 190.5
[M+Na-2H]- 303.99445 158.8
[M]+ 283.01923 161.1
[M]- 283.02033 161.1
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

No patent data available for this compound.