CID 16741543

3-(1-benzyl-5-chloro-indole-3-carbonyl)-4-hydroxy-2h-furan-5-one

Structural Information

Molecular Formula
C20H14ClNO4
SMILES
C1/C(=C(\C2=CN(C3=C2C=C(C=C3)Cl)CC4=CC=CC=C4)/O)/C(=O)C(=O)O1
InChI
InChI=1S/C20H14ClNO4/c21-13-6-7-17-14(8-13)15(18(23)16-11-26-20(25)19(16)24)10-22(17)9-12-4-2-1-3-5-12/h1-8,10,23H,9,11H2/b18-16-
InChIKey
DQWYVUQBYSCCIX-VLGSPTGOSA-N
Compound name
(4Z)-4-[(1-benzyl-5-chloroindol-3-yl)-hydroxymethylidene]oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.06113 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06841 184.9
[M+Na]+ 390.05035 195.4
[M-H]- 366.05385 194.9
[M+NH4]+ 385.09495 199.4
[M+K]+ 406.02429 189.4
[M+H-H2O]+ 350.05839 178.2
[M+HCOO]- 412.05933 200.4
[M+CH3COO]- 426.07498 196.4
[M+Na-2H]- 388.03580 183.4
[M]+ 367.06058 189.0
[M]- 367.06168 189.0
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.