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]+ 351.170336 184.0
[M+Na]+ 373.152278 188.7
[M-H]- 349.155784 191.3
[M+NH4]+ 368.196883 194.6
[M+K]+ 389.126218 184.5
[M+H-H2O]+ 333.160320 173.5
[M+HCOO]- 395.161261 198.3
[M+CH3COO]- 409.176911 192.8
[M+Na-2H]- 371.137726 183.8
[M]+ 350.16251142 181.4
[M]- 350.16360858 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