CID 9887537

Adoprazine

Structural Information

Molecular Formula
C24H24FN3O2
SMILES
C1CN(CCN1CC2=CC(=CN=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5
InChI
InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
InChIKey
IUVSEUFHPNITEQ-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

200
Patents

405.18524 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19252 202.1
[M+Na]+ 428.17446 206.9
[M-H]- 404.17796 209.4
[M+NH4]+ 423.21906 205.3
[M+K]+ 444.14840 201.5
[M+H-H2O]+ 388.18250 186.5
[M+HCOO]- 450.18344 210.8
[M+CH3COO]- 464.19909 208.3
[M+Na-2H]- 426.15991 203.6
[M]+ 405.18469 196.1
[M]- 405.18579 196.1
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