CID 3059223

Benzenemethanol, 2-chloro-4-(4-methyl-1-piperazinyl)-, n-oxide

Structural Information

Molecular Formula

C₁₂H₁₇ClN₂O₂

SMILES

C[N+]1(CCN(CC1)C2=CC(=C(C=C2)CO)Cl)[O-]

InChI

InChI=1S/C12H17ClN2O2/c1-15(17)6-4-14(5-7-15)11-3-2-10(9-16)12(13)8-11/h2-3,8,16H,4-7,9H2,1H3

InChIKey

XOJDMLMOQYOXFT-UHFFFAOYSA-N

Compound name

[2-chloro-4-(4-methyl-4-oxidopiperazin-4-ium-1-yl)phenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.09787 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]+	257.105146	155.0
[M+Na]+	279.087088	162.0
[M-H]-	255.090594	155.8
[M+NH4]+	274.131693	170.6
[M+K]+	295.061028	152.3
[M+H-H2O]+	239.095130	153.0
[M+HCOO]-	301.096071	166.3
[M+CH3COO]-	315.111721	180.7
[M+Na-2H]-	277.072536	160.7
[M]+	256.09732142	150.3
[M]-	256.09841858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.