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 177.5
[M+Na]+ 345.15734 183.0
[M-H]- 321.16084 184.9
[M+NH4]+ 340.20194 189.6
[M+K]+ 361.13128 178.4
[M+H-H2O]+ 305.16538 167.0
[M+HCOO]- 367.16632 192.8
[M+CH3COO]- 381.18197 187.0
[M+Na-2H]- 343.14279 178.8
[M]+ 322.16757 174.5
[M]- 322.16867 174.5
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.