CID 162658771

Mt kari-in-4

Structural Information

Molecular Formula
C13H8FN5O3S2
SMILES
C1=CC(=CC=C1NC(=S)NC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-])F
InChI
InChI=1S/C13H8FN5O3S2/c14-7-1-3-8(4-2-7)15-12(23)16-13-18-17-11(24-13)9-5-6-10(22-9)19(20)21/h1-6H,(H2,15,16,18,23)
InChIKey
HDQHMZWYSJUDQT-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.00525 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.01253 173.4
[M+Na]+ 387.99447 181.9
[M-H]- 363.99797 181.7
[M+NH4]+ 383.03907 184.7
[M+K]+ 403.96841 172.7
[M+H-H2O]+ 348.00251 169.3
[M+HCOO]- 410.00345 189.9
[M+CH3COO]- 424.01910 206.1
[M+Na-2H]- 385.97992 177.0
[M]+ 365.00470 173.7
[M]- 365.00580 173.7
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.