CID 820343

16154-72-6

Structural Information

Molecular Formula

C₁₁H₁₆ClN₃

SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)N)Cl

InChI

InChI=1S/C11H16ClN3/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3

InChIKey

LOCKPKWGFIBYLB-UHFFFAOYSA-N

Compound name

3-chloro-4-(4-methylpiperazin-1-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 278
Patents: 225.10327 Da
Monoisotopic Mass: 1.8
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]+	226.11055	151.5
[M+Na]+	248.09249	159.1
[M-H]-	224.09599	154.5
[M+NH4]+	243.13709	167.5
[M+K]+	264.06643	154.0
[M+H-H2O]+	208.10053	143.6
[M+HCOO]-	270.10147	165.6
[M+CH3COO]-	284.11712	162.7
[M+Na-2H]-	246.07794	154.8
[M]+	225.10272	147.7
[M]-	225.10382	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe