CID 11697012

Ethyl (z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoate

Structural Information

Molecular Formula
C21H17ClFNO4
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=C(C=C2)Cl)CC3=CC=C(C=C3)F)\O
InChI
InChI=1S/C21H17ClFNO4/c1-2-28-21(27)20(26)10-19(25)17-12-24(11-13-3-6-15(23)7-4-13)18-8-5-14(22)9-16(17)18/h3-10,12,25H,2,11H2,1H3/b19-10-
InChIKey
FJFHOUORJSHHRE-GRSHGNNSSA-N
Compound name
ethyl (Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

401.083 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09028 191.1
[M+Na]+ 424.07222 200.4
[M-H]- 400.07572 195.4
[M+NH4]+ 419.11682 203.8
[M+K]+ 440.04616 193.6
[M+H-H2O]+ 384.08026 182.8
[M+HCOO]- 446.08120 204.9
[M+CH3COO]- 460.09685 218.4
[M+Na-2H]- 422.05767 189.2
[M]+ 401.08245 196.8
[M]- 401.08355 196.8
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.