CID 36303

Proroxan

Structural Information

Molecular Formula
C21H23NO3
SMILES
C1CN(CC1C2=CC=CC=C2)CCC(=O)C3=CC4=C(C=C3)OCCO4
InChI
InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2
InChIKey
GZIISXIDAZYOLI-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

68
References

856
Patents

337.1678 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 180.6
[M+Na]+ 360.15702 184.4
[M-H]- 336.16052 189.6
[M+NH4]+ 355.20162 191.7
[M+K]+ 376.13096 182.0
[M+H-H2O]+ 320.16506 171.2
[M+HCOO]- 382.16600 195.2
[M+CH3COO]- 396.18165 189.9
[M+Na-2H]- 358.14247 181.7
[M]+ 337.16725 178.4
[M]- 337.16835 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe