CID 489648

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

Structural Information

Molecular Formula
C7H9N5O3S2
SMILES
CN1C(CN=C1C2=NN=C(S2)S(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C7H9N5O3S2/c1-11-4(12(13)14)3-8-5(11)6-9-10-7(16-6)17(2)15/h4H,3H2,1-2H3
InChIKey
YKUNAXUNCTWDON-UHFFFAOYSA-N
Compound name
2-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-5-methylsulfinyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.01468 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02196 154.7
[M+Na]+ 298.00390 164.5
[M-H]- 274.00740 158.2
[M+NH4]+ 293.04850 169.4
[M+K]+ 313.97784 157.5
[M+H-H2O]+ 258.01194 152.4
[M+HCOO]- 320.01288 166.4
[M+CH3COO]- 334.02853 188.1
[M+Na-2H]- 295.98935 154.6
[M]+ 275.01413 155.5
[M]- 275.01523 155.5
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.