CID 513238

Schembl752004

Structural Information

Molecular Formula
C19H18FNO4
SMILES
CC(C)N1CC(=C(C1=O)O)C(=O)C2=CC=C(O2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C19H18FNO4/c1-11(2)21-10-15(18(23)19(21)24)17(22)16-8-7-14(25-16)9-12-3-5-13(20)6-4-12/h3-8,11,23H,9-10H2,1-2H3
InChIKey
YCJWIMKEDKWTGY-UHFFFAOYSA-N
Compound name
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-1-propan-2-yl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

343.12198 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.12926 178.2
[M+Na]+ 366.11120 186.3
[M-H]- 342.11470 186.0
[M+NH4]+ 361.15580 191.8
[M+K]+ 382.08514 183.3
[M+H-H2O]+ 326.11924 170.5
[M+HCOO]- 388.12018 196.8
[M+CH3COO]- 402.13583 210.5
[M+Na-2H]- 364.09665 173.9
[M]+ 343.12143 180.1
[M]- 343.12253 180.1
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

patents stripe