CID 16741544

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

Structural Information

Molecular Formula
C20H13ClFNO4
SMILES
C1/C(=C(\C2=CN(C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)F)/O)/C(=O)C(=O)O1
InChI
InChI=1S/C20H13ClFNO4/c21-12-3-6-17-14(7-12)15(18(24)16-10-27-20(26)19(16)25)9-23(17)8-11-1-4-13(22)5-2-11/h1-7,9,24H,8,10H2/b18-16-
InChIKey
HLOSFZUEEFYYNS-VLGSPTGOSA-N
Compound name
(4Z)-4-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.05173 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05901 187.5
[M+Na]+ 408.04095 198.9
[M-H]- 384.04445 196.5
[M+NH4]+ 403.08555 201.5
[M+K]+ 424.01489 192.4
[M+H-H2O]+ 368.04899 180.1
[M+HCOO]- 430.04993 201.9
[M+CH3COO]- 444.06558 198.8
[M+Na-2H]- 406.02640 184.8
[M]+ 385.05118 191.1
[M]- 385.05228 191.1
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.