CID 474747

2-methylsulfinyl-5-(5-nitro-2-furyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H5N3O4S2
SMILES
CS(=O)C1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O4S2/c1-16(13)7-9-8-6(15-7)4-2-3-5(14-4)10(11)12/h2-3H,1H3
InChIKey
DLZGPGGGQZGSCG-UHFFFAOYSA-N
Compound name
2-methylsulfinyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

258.97214 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.97942 150.6
[M+Na]+ 281.96136 161.4
[M-H]- 257.96486 157.6
[M+NH4]+ 277.00596 167.1
[M+K]+ 297.93530 155.4
[M+H-H2O]+ 241.96940 149.2
[M+HCOO]- 303.97034 166.9
[M+CH3COO]- 317.98599 182.9
[M+Na-2H]- 279.94681 153.3
[M]+ 258.97159 154.5
[M]- 258.97269 154.5
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.