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

15
Patents

294.15796 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.165236 168.7
[M+Na]+ 317.147178 175.4
[M-H]- 293.150684 172.2
[M+NH4]+ 312.191783 181.5
[M+K]+ 333.121118 173.3
[M+H-H2O]+ 277.155220 159.3
[M+HCOO]- 339.156161 186.7
[M+CH3COO]- 353.171811 203.5
[M+Na-2H]- 315.132626 170.5
[M]+ 294.15741142 171.4
[M]- 294.15850858 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe