CID 7164651

439691-80-2

Structural Information

Molecular Formula

C₁₃H₁₈N₂O

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)C=O

InChI

InChI=1S/C13H18N2O/c1-14-6-8-15(9-7-14)10-12-2-4-13(11-16)5-3-12/h2-5,11H,6-10H2,1H3

InChIKey

DJJFKXUSAXIMLS-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 218.1419 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]+	219.149176	151.2
[M+Na]+	241.131118	157.3
[M-H]-	217.134624	154.3
[M+NH4]+	236.175723	166.7
[M+K]+	257.105058	153.8
[M+H-H2O]+	201.139160	142.3
[M+HCOO]-	263.140101	169.3
[M+CH3COO]-	277.155751	188.8
[M+Na-2H]-	239.116566	155.3
[M]+	218.14135142	148.1
[M]-	218.14244858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe