CID 3002073

2-[(4-chlorophenyl)methylsulfonyl]-5-(5-nitro-2-furyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C13H8ClN3O5S2
SMILES
C1=CC(=CC=C1CS(=O)(=O)C2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClN3O5S2/c14-9-3-1-8(2-4-9)7-24(20,21)13-16-15-12(23-13)10-5-6-11(22-10)17(18)19/h1-6H,7H2
InChIKey
GHELBACEWPQSQL-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfonyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.95938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.96666 185.6
[M+Na]+ 407.94860 196.1
[M-H]- 383.95210 195.7
[M+NH4]+ 402.99320 197.5
[M+K]+ 423.92254 187.6
[M+H-H2O]+ 367.95664 184.1
[M+HCOO]- 429.95758 196.7
[M+CH3COO]- 443.97323 201.8
[M+Na-2H]- 405.93405 189.2
[M]+ 384.95883 191.8
[M]- 384.95993 191.8
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.