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

2
Patents

309.14774 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15502 174.2
[M+Na]+ 332.13696 179.6
[M-H]- 308.14046 180.3
[M+NH4]+ 327.18156 181.8
[M+K]+ 348.11090 176.4
[M+H-H2O]+ 292.14500 161.6
[M+HCOO]- 354.14594 186.6
[M+CH3COO]- 368.16159 182.9
[M+Na-2H]- 330.12241 180.4
[M]+ 309.14719 170.7
[M]- 309.14829 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