CID 31747

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

Structural Information

Molecular Formula
C20H22N2O2
SMILES
C1CN(CC1N2C(=O)COC3=CC=CC=C32)CCC4=CC=CC=C4
InChI
InChI=1S/C20H22N2O2/c23-20-15-24-19-9-5-4-8-18(19)22(20)17-11-13-21(14-17)12-10-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKey
QRZRQHQITFEOQJ-UHFFFAOYSA-N
Compound name
4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.16812 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 178.4
[M+Na]+ 345.15734 192.6
[M+NH4]+ 340.20194 186.9
[M+K]+ 361.13128 186.0
[M-H]- 321.16084 185.2
[M+Na-2H]- 343.14279 185.4
[M]+ 322.16757 182.4
[M]- 322.16867 182.4
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.