CID 11069331

Chembl461915

Structural Information

Molecular Formula
C21H14ClFN2O3
SMILES
C1=CC(=CC=C1COC(=O)NC2=CC3=C(C=C2)OC(=N3)C4=CC=C(C=C4)F)Cl
InChI
InChI=1S/C21H14ClFN2O3/c22-15-5-1-13(2-6-15)12-27-21(26)24-17-9-10-19-18(11-17)25-20(28-19)14-3-7-16(23)8-4-14/h1-11H,12H2,(H,24,26)
InChIKey
CNOOPPCKXJAXPI-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

396.0677 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07498 191.3
[M+Na]+ 419.05692 201.9
[M-H]- 395.06042 200.9
[M+NH4]+ 414.10152 203.0
[M+K]+ 435.03086 195.9
[M+H-H2O]+ 379.06496 181.1
[M+HCOO]- 441.06590 209.2
[M+CH3COO]- 455.08155 202.3
[M+Na-2H]- 417.04237 194.9
[M]+ 396.06715 197.4
[M]- 396.06825 197.4
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.