CID 198850

Phenol, 2-(4-piperonylpiperazin-1-ylcarbonyl)-, hydrochloride

Structural Information

Molecular Formula
C19H20N2O4
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C19H20N2O4/c22-16-4-2-1-3-15(16)19(23)21-9-7-20(8-10-21)12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11,22H,7-10,12-13H2
InChIKey
BKPKQZHBHBEXRR-UHFFFAOYSA-N
Compound name
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.14958 179.3
[M+Na]+ 363.13152 184.4
[M-H]- 339.13502 186.5
[M+NH4]+ 358.17612 188.6
[M+K]+ 379.10546 182.1
[M+H-H2O]+ 323.13956 169.7
[M+HCOO]- 385.14050 191.9
[M+CH3COO]- 399.15615 188.4
[M+Na-2H]- 361.11697 180.5
[M]+ 340.14175 177.1
[M]- 340.14285 177.1
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.