CID 11710713

Ethyl (z)-4-(1-benzyl-5-chloro-indol-3-yl)-2-hydroxy-4-oxo-but-2-enoate

Structural Information

Molecular Formula
C21H18ClNO4
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=C(C=C2)Cl)CC3=CC=CC=C3)\O
InChI
InChI=1S/C21H18ClNO4/c1-2-27-21(26)20(25)11-19(24)17-13-23(12-14-6-4-3-5-7-14)18-9-8-15(22)10-16(17)18/h3-11,13,24H,2,12H2,1H3/b19-11-
InChIKey
XHFLPYUNNGWXOF-ODLFYWEKSA-N
Compound name
ethyl (Z)-4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.09244 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.09972 189.0
[M+Na]+ 406.08166 197.4
[M-H]- 382.08516 194.4
[M+NH4]+ 401.12626 202.2
[M+K]+ 422.05560 191.0
[M+H-H2O]+ 366.08970 181.4
[M+HCOO]- 428.09064 203.9
[M+CH3COO]- 442.10629 214.5
[M+Na-2H]- 404.06711 188.4
[M]+ 383.09189 195.2
[M]- 383.09299 195.2
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.