CID 489647

2-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-5-methylsulfanyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H9N5O2S2
SMILES
CN1C(CN=C1C2=NN=C(S2)SC)[N+](=O)[O-]
InChI
InChI=1S/C7H9N5O2S2/c1-11-4(12(13)14)3-8-5(11)6-9-10-7(15-2)16-6/h4H,3H2,1-2H3
InChIKey
LTWYCKRHSDTYOX-UHFFFAOYSA-N
Compound name
2-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-5-methylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

259.01978 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.02706 151.2
[M+Na]+ 282.00900 161.5
[M-H]- 258.01250 154.6
[M+NH4]+ 277.05360 166.8
[M+K]+ 297.98294 154.2
[M+H-H2O]+ 242.01704 148.7
[M+HCOO]- 304.01798 163.6
[M+CH3COO]- 318.03363 186.3
[M+Na-2H]- 279.99445 151.5
[M]+ 259.01923 151.9
[M]- 259.02033 151.9
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.