CID 661728

609796-97-6

Structural Information

Molecular Formula
C19H18BrNO5
SMILES
COCCCN1C(C(=C(C1=O)O)C(=O)C2=CC=CO2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H18BrNO5/c1-25-10-3-9-21-16(12-5-7-13(20)8-6-12)15(18(23)19(21)24)17(22)14-4-2-11-26-14/h2,4-8,11,16,23H,3,9-10H2,1H3
InChIKey
VYPMDAJDBMWRSE-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

419.03683 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.04411 191.5
[M+Na]+ 442.02605 202.1
[M-H]- 418.02955 202.5
[M+NH4]+ 437.07065 205.9
[M+K]+ 457.99999 192.0
[M+H-H2O]+ 402.03409 190.4
[M+HCOO]- 464.03503 209.8
[M+CH3COO]- 478.05068 217.0
[M+Na-2H]- 440.01150 189.9
[M]+ 419.03628 214.3
[M]- 419.03738 214.3
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.