CID 54228886

879646-17-0

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₄

SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)C=O)OC)OC

InChI

InChI=1S/C15H22N2O4/c1-19-13-5-4-12(14(20-2)15(13)21-3)10-16-6-8-17(11-18)9-7-16/h4-5,11H,6-10H2,1-3H3

InChIKey

QHURJNCDEVRNDT-UHFFFAOYSA-N

Compound name

4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 294.15796 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.16524	168.7
[M+Na]+	317.14718	175.4
[M-H]-	293.15068	172.2
[M+NH4]+	312.19178	181.5
[M+K]+	333.12112	173.3
[M+H-H2O]+	277.15522	159.3
[M+HCOO]-	339.15616	186.7
[M+CH3COO]-	353.17181	203.5
[M+Na-2H]-	315.13263	170.5
[M]+	294.15741	171.4
[M]-	294.15851	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe