CID 489659

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

Structural Information

Molecular Formula
C9H11N5O5S2
SMILES
CCOC(=O)S(=O)C1=NN=C(S1)C2=NCC(N2C)[N+](=O)[O-]
InChI
InChI=1S/C9H11N5O5S2/c1-3-19-9(15)21(18)8-12-11-7(20-8)6-10-4-5(13(6)2)14(16)17/h5H,3-4H2,1-2H3
InChIKey
YAOMDKSBJNRTBV-UHFFFAOYSA-N
Compound name
ethyl [5-(1-methyl-5-nitro-4,5-dihydroimidazol-2-yl)-1,3,4-thiadiazol-2-yl]sulfinylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.02017 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02745 169.1
[M+Na]+ 356.00939 177.1
[M-H]- 332.01289 172.4
[M+NH4]+ 351.05399 181.1
[M+K]+ 371.98333 170.6
[M+H-H2O]+ 316.01743 166.6
[M+HCOO]- 378.01837 179.7
[M+CH3COO]- 392.03402 196.4
[M+Na-2H]- 353.99484 168.3
[M]+ 333.01962 171.6
[M]- 333.02072 171.6
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.