CID 6482045

Chembl372175

Structural Information

Molecular Formula
C23H21F4NO4
SMILES
CC1=CC(=CC2=C1ON=C2OC)/C(=C/CCCC(=O)OC)/C3=CC(=CC(=C3)F)C(F)(F)F
InChI
InChI=1S/C23H21F4NO4/c1-13-8-14(11-19-21(13)32-28-22(19)31-3)18(6-4-5-7-20(29)30-2)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3/b18-6-
InChIKey
UOYWGQHDLBBPMH-FXBPXSCXSA-N
Compound name
methyl (Z)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-6-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

451.1407 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14798 206.9
[M+Na]+ 474.12992 216.7
[M-H]- 450.13342 209.5
[M+NH4]+ 469.17452 216.4
[M+K]+ 490.10386 212.0
[M+H-H2O]+ 434.13796 195.2
[M+HCOO]- 496.13890 221.0
[M+CH3COO]- 510.15455 232.1
[M+Na-2H]- 472.11537 204.9
[M]+ 451.14015 210.9
[M]- 451.14125 210.9
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