CID 489649

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

Structural Information

Molecular Formula
C7H9N5O4S2
SMILES
CN1C(CN=C1C2=NN=C(S2)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C7H9N5O4S2/c1-11-4(12(13)14)3-8-5(11)6-9-10-7(17-6)18(2,15)16/h4H,3H2,1-2H3
InChIKey
NZAGYRUKAIEZAK-UHFFFAOYSA-N
Compound name
2-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-5-methylsulfonyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.00958 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.01686 161.2
[M+Na]+ 313.99880 171.4
[M-H]- 290.00230 164.9
[M+NH4]+ 309.04340 175.2
[M+K]+ 329.97274 164.1
[M+H-H2O]+ 274.00684 159.4
[M+HCOO]- 336.00778 172.8
[M+CH3COO]- 350.02343 188.7
[M+Na-2H]- 311.98425 163.6
[M]+ 291.00903 162.4
[M]- 291.01013 162.4
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.