CID 12359495

102233-12-5

Structural Information

Molecular Formula
C21H27N3O2
SMILES
CC1CN(CC(N1CCCC2=CC3=C(C=C2)OCO3)C)C4=CC=CC=N4
InChI
InChI=1S/C21H27N3O2/c1-16-13-23(21-7-3-4-10-22-21)14-17(2)24(16)11-5-6-18-8-9-19-20(12-18)26-15-25-19/h3-4,7-10,12,16-17H,5-6,11,13-15H2,1-2H3
InChIKey
VIPYNZCGXPANNP-UHFFFAOYSA-N
Compound name
1-[3-(1,3-benzodioxol-5-yl)propyl]-2,6-dimethyl-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.21033 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.21761 189.5
[M+Na]+ 376.19955 195.3
[M-H]- 352.20305 196.2
[M+NH4]+ 371.24415 198.0
[M+K]+ 392.17349 191.7
[M+H-H2O]+ 336.20759 178.1
[M+HCOO]- 398.20853 201.8
[M+CH3COO]- 412.22418 198.0
[M+Na-2H]- 374.18500 189.4
[M]+ 353.20978 188.9
[M]- 353.21088 188.9
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.