CID 49852229

1430213-30-1

Structural Information

Molecular Formula
C15H9F4N5OS
SMILES
C1=CC(=C(C=C1NC(=O)NC2=NN=C(S2)C3=CC=NC=C3)C(F)(F)F)F
InChI
InChI=1S/C15H9F4N5OS/c16-11-2-1-9(7-10(11)15(17,18)19)21-13(25)22-14-24-23-12(26-14)8-3-5-20-6-4-8/h1-7H,(H2,21,22,24,25)
InChIKey
WMCOYUSJXXCHFH-UHFFFAOYSA-N
Compound name
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

17
Patents

383.0464 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.05368 179.2
[M+Na]+ 406.03562 188.9
[M-H]- 382.03912 181.1
[M+NH4]+ 401.08022 188.6
[M+K]+ 422.00956 181.6
[M+H-H2O]+ 366.04366 166.4
[M+HCOO]- 428.04460 192.3
[M+CH3COO]- 442.06025 217.1
[M+Na-2H]- 404.02107 180.9
[M]+ 383.04585 176.0
[M]- 383.04695 176.0
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

patents stripe