CID 2328614

2-(4-methyl-1-piperazinyl)benz(cd)indole hydrochloride hydrate (2:4:1)

Structural Information

Molecular Formula

C₁₆H₁₇N₃

SMILES

CN1CCN(CC1)C2=NC3=CC=CC4=C3C2=CC=C4

InChI

InChI=1S/C16H17N3/c1-18-8-10-19(11-9-18)16-13-6-2-4-12-5-3-7-14(17-16)15(12)13/h2-7H,8-11H2,1H3

InChIKey

UBQNBATYJUEXJW-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)benzo[cd]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 251.14224 Da
Monoisotopic Mass: 2.2
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]+	252.149516	159.7
[M+Na]+	274.131458	167.9
[M-H]-	250.134964	163.1
[M+NH4]+	269.176063	176.7
[M+K]+	290.105398	162.1
[M+H-H2O]+	234.139500	149.7
[M+HCOO]-	296.140441	175.4
[M+CH3COO]-	310.156091	170.5
[M+Na-2H]-	272.116906	164.4
[M]+	251.14169142	157.7
[M]-	251.14278858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe