CID 10893748

Chembl461504

Structural Information

Molecular Formula
C21H16N2O2S
SMILES
C1=CC=C(C=C1)CSC(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C21H16N2O2S/c24-21(26-14-15-7-3-1-4-8-15)22-17-11-12-19-18(13-17)23-20(25-19)16-9-5-2-6-10-16/h1-13H,14H2,(H,22,24)
InChIKey
OOAGCKBADUZZJH-UHFFFAOYSA-N
Compound name
S-benzyl N-(2-phenyl-1,3-benzoxazol-5-yl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

360.09326 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10054 183.5
[M+Na]+ 383.08248 192.7
[M-H]- 359.08598 194.3
[M+NH4]+ 378.12708 196.4
[M+K]+ 399.05642 187.2
[M+H-H2O]+ 343.09052 174.9
[M+HCOO]- 405.09146 202.7
[M+CH3COO]- 419.10711 194.8
[M+Na-2H]- 381.06793 187.7
[M]+ 360.09271 188.3
[M]- 360.09381 188.3
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.