CID 11057941

Chembl456874

Structural Information

Molecular Formula
C21H15FN2O2S
SMILES
C1=CC=C(C=C1)CSC(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H15FN2O2S/c22-16-8-6-15(7-9-16)20-24-18-12-17(10-11-19(18)26-20)23-21(25)27-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,25)
InChIKey
ADPCSCIAXZLNSD-UHFFFAOYSA-N
Compound name
S-benzyl N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.08383 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09111 186.9
[M+Na]+ 401.07305 196.9
[M-H]- 377.07655 196.6
[M+NH4]+ 396.11765 199.3
[M+K]+ 417.04699 190.9
[M+H-H2O]+ 361.08109 177.4
[M+HCOO]- 423.08203 204.9
[M+CH3COO]- 437.09768 197.9
[M+Na-2H]- 399.05850 189.7
[M]+ 378.08328 191.2
[M]- 378.08438 191.2
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.