CID 736533

27913-99-1

Structural Information

Molecular Formula

C₁₂H₁₆N₂O

SMILES

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

InChI

InChI=1S/C12H16N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3

InChIKey

PFODEVGLOVUVHS-UHFFFAOYSA-N

Compound name

4-(4-methylpiperazin-1-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 672
Patents: 204.12627 Da
Monoisotopic Mass: 1.3
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]+	205.13355	146.7
[M+Na]+	227.11549	153.2
[M-H]-	203.11899	150.0
[M+NH4]+	222.16009	162.8
[M+K]+	243.08943	150.0
[M+H-H2O]+	187.12353	138.0
[M+HCOO]-	249.12447	165.1
[M+CH3COO]-	263.14012	185.8
[M+Na-2H]-	225.10094	151.3
[M]+	204.12572	143.2
[M]-	204.12682	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe