CID 6477290

Chembl4204372

Structural Information

Molecular Formula
C9H7N5O2S2
SMILES
CN1C(=CN=C1C2=NN=C(S2)SCC#C)[N+](=O)[O-]
InChI
InChI=1S/C9H7N5O2S2/c1-3-4-17-9-12-11-8(18-9)7-10-5-6(13(7)2)14(15)16/h1,5H,4H2,2H3
InChIKey
VLVPKVKTKDOJNC-UHFFFAOYSA-N
Compound name
2-(1-methyl-5-nitroimidazol-2-yl)-5-prop-2-ynylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

281.00412 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01140 164.5
[M+Na]+ 303.99334 177.0
[M-H]- 279.99684 166.0
[M+NH4]+ 299.03794 177.1
[M+K]+ 319.96728 169.5
[M+H-H2O]+ 264.00138 154.2
[M+HCOO]- 326.00232 173.0
[M+CH3COO]- 340.01797 197.1
[M+Na-2H]- 301.97879 163.6
[M]+ 281.00357 161.7
[M]- 281.00467 161.7
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.