CID 6482048

Chembl196275

Structural Information

Molecular Formula
C23H21F4NO4
SMILES
CC1=CC(=CC2=C1ON(C2=O)C)/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(2)22(19)30)18(6-4-5-7-20(29)31-3)15-9-16(23(25,26)27)12-17(24)10-15/h6,8-12H,4-5,7H2,1-3H3/b18-6-
InChIKey
AOVCRSVOCRZBMP-FXBPXSCXSA-N
Compound name
methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

451.1407 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.14798 205.7
[M+Na]+ 474.12992 216.7
[M-H]- 450.13342 208.7
[M+NH4]+ 469.17452 215.5
[M+K]+ 490.10386 211.5
[M+H-H2O]+ 434.13796 194.4
[M+HCOO]- 496.13890 220.0
[M+CH3COO]- 510.15455 232.8
[M+Na-2H]- 472.11537 203.1
[M]+ 451.14015 209.5
[M]- 451.14125 209.5
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