CID 3071333

Piperazine, 1-(1,4-benzodioxin-6-ylmethyl)-4-(2-pyridinyl)-, dihydrochloride

Structural Information

Molecular Formula
C18H19N3O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OC=CO3)C4=CC=CC=N4
InChI
InChI=1S/C18H19N3O2/c1-2-6-19-18(3-1)21-9-7-20(8-10-21)14-15-4-5-16-17(13-15)23-12-11-22-16/h1-6,11-13H,7-10,14H2
InChIKey
KWHKJILPLKXOHT-UHFFFAOYSA-N
Compound name
1-(1,4-benzodioxin-6-ylmethyl)-4-pyridin-2-ylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.14774 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.155016 174.2
[M+Na]+ 332.136958 179.6
[M-H]- 308.140464 180.3
[M+NH4]+ 327.181563 181.8
[M+K]+ 348.110898 176.4
[M+H-H2O]+ 292.145000 161.6
[M+HCOO]- 354.145941 186.6
[M+CH3COO]- 368.161591 182.9
[M+Na-2H]- 330.122406 180.4
[M]+ 309.14719142 170.7
[M]- 309.14828858 170.7
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