CID 31668

2h-1,4-benzoxazin-3(4h)-one, 4-(1-(2-benzoylethyl)-3-pyrrolidinyl)-, oxalate (1:1)

Structural Information

Molecular Formula
C21H22N2O3
SMILES
C1CN(CC1N2C(=O)COC3=CC=CC=C32)CCC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H22N2O3/c24-19(16-6-2-1-3-7-16)11-13-22-12-10-17(14-22)23-18-8-4-5-9-20(18)26-15-21(23)25/h1-9,17H,10-15H2
InChIKey
FNQKMVFSCQFODU-UHFFFAOYSA-N
Compound name
4-[1-(3-oxo-3-phenylpropyl)pyrrolidin-3-yl]-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16306 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 184.3
[M+Na]+ 373.15228 197.4
[M+NH4]+ 368.19688 191.6
[M+K]+ 389.12622 191.9
[M-H]- 349.15578 190.1
[M+Na-2H]- 371.13773 190.2
[M]+ 350.16251 187.7
[M]- 350.16361 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.