CID 16741545

3-[5-chloro-1-[(2,6-difluorophenyl)methyl]indole-3-carbonyl]-4-hydroxy-2h-furan-5-one

Structural Information

Molecular Formula
C20H12ClF2NO4
SMILES
C1/C(=C(\C2=CN(C3=C2C=C(C=C3)Cl)CC4=C(C=CC=C4F)F)/O)/C(=O)C(=O)O1
InChI
InChI=1S/C20H12ClF2NO4/c21-10-4-5-17-11(6-10)12(18(25)14-9-28-20(27)19(14)26)7-24(17)8-13-15(22)2-1-3-16(13)23/h1-7,25H,8-9H2/b18-14-
InChIKey
AMXRCZLJZUSPDB-JXAWBTAJSA-N
Compound name
(4Z)-4-[[5-chloro-1-[(2,6-difluorophenyl)methyl]indol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.0423 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04958 190.1
[M+Na]+ 426.03152 202.4
[M-H]- 402.03502 198.1
[M+NH4]+ 421.07612 203.6
[M+K]+ 442.00546 195.5
[M+H-H2O]+ 386.03956 182.1
[M+HCOO]- 448.04050 203.4
[M+CH3COO]- 462.05615 201.1
[M+Na-2H]- 424.01697 186.2
[M]+ 403.04175 193.2
[M]- 403.04285 193.2
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.