CID 474746

3237-63-6

Structural Information

Molecular Formula
C7H5N3O3S2
SMILES
CSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O3S2/c1-14-7-9-8-6(15-7)4-2-3-5(13-4)10(11)12/h2-3H,1H3
InChIKey
UKQHWZSWGMNRCQ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

242.97723 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.98451 146.5
[M+Na]+ 265.96645 157.9
[M-H]- 241.96995 153.4
[M+NH4]+ 261.01105 163.9
[M+K]+ 281.94039 151.5
[M+H-H2O]+ 225.97449 145.1
[M+HCOO]- 287.97543 163.6
[M+CH3COO]- 301.99108 181.0
[M+Na-2H]- 263.95190 149.7
[M]+ 242.97668 150.4
[M]- 242.97778 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.