CID 13748962

148077-69-4

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O

SMILES

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

InChI

InChI=1S/C13H17ClN2O/c1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17/h2-5H,6-10H2,1H3

InChIKey

KNBRFZWWCBSGDU-UHFFFAOYSA-N

Compound name

4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 252.10294 Da
Monoisotopic Mass: 2.1
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]+	253.11022	156.8
[M+Na]+	275.09216	163.3
[M-H]-	251.09566	159.7
[M+NH4]+	270.13676	171.8
[M+K]+	291.06610	158.6
[M+H-H2O]+	235.10020	148.5
[M+HCOO]-	297.10114	169.3
[M+CH3COO]-	311.11679	193.4
[M+Na-2H]-	273.07761	159.3
[M]+	252.10239	155.1
[M]-	252.10349	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe