CID 489651

Ethyl [5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanylformate

Structural Information

Molecular Formula
C9H11N5O4S2
SMILES
CCOC(=O)SC1=NN=C(S1)C2=NCC(N2C)[N+](=O)[O-]
InChI
InChI=1S/C9H11N5O4S2/c1-3-18-9(15)20-8-12-11-7(19-8)6-10-4-5(13(6)2)14(16)17/h5H,3-4H2,1-2H3
InChIKey
WVJUYLDAAVYPFZ-UHFFFAOYSA-N
Compound name
ethyl [5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.02524 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.03252 166.2
[M+Na]+ 340.01446 174.8
[M-H]- 316.01796 169.5
[M+NH4]+ 335.05906 179.2
[M+K]+ 355.98840 167.9
[M+H-H2O]+ 300.02250 163.5
[M+HCOO]- 362.02344 177.5
[M+CH3COO]- 376.03909 194.5
[M+Na-2H]- 337.99991 165.7
[M]+ 317.02469 168.7
[M]- 317.02579 168.7
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.