CID 16769063

1171557-04-2

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CC1=C(C=C(C=C1)C(=O)N2CCNCC2)OC

InChI

InChI=1S/C13H18N2O2/c1-10-3-4-11(9-12(10)17-2)13(16)15-7-5-14-6-8-15/h3-4,9,14H,5-8H2,1-2H3

InChIKey

VXACBURYAYNPEN-UHFFFAOYSA-N

Compound name

(3-methoxy-4-methylphenyl)-piperazin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.13683 Da
Monoisotopic Mass: 1.1
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]+	235.144106	155.1
[M+Na]+	257.126048	160.5
[M-H]-	233.129554	157.0
[M+NH4]+	252.170653	169.2
[M+K]+	273.099988	157.2
[M+H-H2O]+	217.134090	146.5
[M+HCOO]-	279.135031	170.9
[M+CH3COO]-	293.150681	188.6
[M+Na-2H]-	255.111496	157.6
[M]+	234.13628142	150.9
[M]-	234.13737858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe