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 184.0
[M+Na]+ 373.15228 188.7
[M-H]- 349.15578 191.3
[M+NH4]+ 368.19688 194.6
[M+K]+ 389.12622 184.5
[M+H-H2O]+ 333.16032 173.5
[M+HCOO]- 395.16126 198.3
[M+CH3COO]- 409.17691 192.8
[M+Na-2H]- 371.13773 183.8
[M]+ 350.16251 181.4
[M]- 350.16361 181.4
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

patents stripe