CID 198984

Ethanol, 2,2'-((2-(4-piperonyl-1-piperazinyl)-4-pyrimidinyl)imino)di-, dihydrochloride

Structural Information

Molecular Formula
C20H27N5O4
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC(=N4)N(CCO)CCO
InChI
InChI=1S/C20H27N5O4/c26-11-9-24(10-12-27)19-3-4-21-20(22-19)25-7-5-23(6-8-25)14-16-1-2-17-18(13-16)29-15-28-17/h1-4,13,26-27H,5-12,14-15H2
InChIKey
MPXAUOWSXOJZGT-UHFFFAOYSA-N
Compound name
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.2063 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21358 195.1
[M+Na]+ 424.19552 198.2
[M-H]- 400.19902 199.1
[M+NH4]+ 419.24012 198.5
[M+K]+ 440.16946 195.7
[M+H-H2O]+ 384.20356 182.9
[M+HCOO]- 446.20450 205.3
[M+CH3COO]- 460.22015 201.4
[M+Na-2H]- 422.18097 196.1
[M]+ 401.20575 194.2
[M]- 401.20685 194.2
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.