CID 16741548

Hydroxyfuran-2-ones

Structural Information

Molecular Formula
C21H16FNO5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/3\COC(=O)C3=O)/O)CC4=CC=C(C=C4)F
InChI
InChI=1S/C21H16FNO5/c1-27-14-6-7-18-15(8-14)16(19(24)17-11-28-21(26)20(17)25)10-23(18)9-12-2-4-13(22)5-3-12/h2-8,10,24H,9,11H2,1H3/b19-17-
InChIKey
MXEPCNRVLUIMQA-ZPHPHTNESA-N
Compound name
(4Z)-4-[[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]-hydroxymethylidene]oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.10126 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10854 186.2
[M+Na]+ 404.09048 196.0
[M-H]- 380.09398 195.3
[M+NH4]+ 399.13508 199.3
[M+K]+ 420.06442 191.7
[M+H-H2O]+ 364.09852 178.3
[M+HCOO]- 426.09946 205.0
[M+CH3COO]- 440.11511 215.7
[M+Na-2H]- 402.07593 183.9
[M]+ 381.10071 189.2
[M]- 381.10181 189.2
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.