CID 3009540

1,3,4-thiadiazole, 2-[[(2-chloro-4-fluorophenyl)methyl]sulfonyl]-5-(5-nitro-2-furanyl)-

Structural Information

Molecular Formula
C13H7ClFN3O5S2
SMILES
C1=CC(=C(C=C1F)Cl)CS(=O)(=O)C2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C13H7ClFN3O5S2/c14-9-5-8(15)2-1-7(9)6-25(21,22)13-17-16-12(24-13)10-3-4-11(23-10)18(19)20/h1-5H,6H2
InChIKey
FRFVTJXKUGNWNP-UHFFFAOYSA-N
Compound name
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.94998 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.95726 186.5
[M+Na]+ 425.93920 197.7
[M-H]- 401.94270 195.6
[M+NH4]+ 420.98380 197.9
[M+K]+ 441.91314 188.7
[M+H-H2O]+ 385.94724 184.3
[M+HCOO]- 447.94818 196.6
[M+CH3COO]- 461.96383 205.5
[M+Na-2H]- 423.92465 189.3
[M]+ 402.94943 192.3
[M]- 402.95053 192.3
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.