CID 16741470

2-butenoic acid, 4-[6-chloro-1-[(2,6-difluorophenyl)methyl]-1h-indol-3-yl]-2-hydroxy-4-oxo-, ethyl ester, (2z)-

Structural Information

Molecular Formula
C21H16ClF2NO4
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=CC(=C2)Cl)CC3=C(C=CC=C3F)F)\O
InChI
InChI=1S/C21H16ClF2NO4/c1-2-29-21(28)20(27)9-19(26)14-10-25(18-8-12(22)6-7-13(14)18)11-15-16(23)4-3-5-17(15)24/h3-10,26H,2,11H2,1H3/b19-9-
InChIKey
OSRMLYQNYVAFGE-OCKHKDLRSA-N
Compound name
ethyl (Z)-4-[6-chloro-1-[(2,6-difluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.07358 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.08086 193.2
[M+Na]+ 442.06280 203.5
[M-H]- 418.06630 196.5
[M+NH4]+ 437.10740 205.4
[M+K]+ 458.03674 196.3
[M+H-H2O]+ 402.07084 184.2
[M+HCOO]- 464.07178 206.0
[M+CH3COO]- 478.08743 222.3
[M+Na-2H]- 440.04825 190.1
[M]+ 419.07303 198.3
[M]- 419.07413 198.3
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.