CID 3080233

127718-44-9

Structural Information

Molecular Formula

C₂₅H₂₄ClN₆O

SMILES

C1CN(CCN1CC(=O)N2N=C(N=[N+]2C3=CC=CC=C3Cl)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C25H24ClN6O/c26-22-13-7-8-14-23(22)31-27-25(20-9-3-1-4-10-20)28-32(31)24(33)19-29-15-17-30(18-16-29)21-11-5-2-6-12-21/h1-14H,15-19H2/q+1

InChIKey

DBFOAONXRRTAKN-UHFFFAOYSA-N

Compound name

1-[3-(2-chlorophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-(4-phenylpiperazin-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 459.17 Da
Monoisotopic Mass: 6.9
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]+	460.177276	214.1
[M+Na]+	482.159218	219.2
[M-H]-	458.162724	220.7
[M+NH4]+	477.203823	214.6
[M+K]+	498.133158	204.4
[M+H-H2O]+	442.167260	199.8
[M+HCOO]-	504.168201	220.0
[M+CH3COO]-	518.183851	218.7
[M+Na-2H]-	480.144666	214.7
[M]+	459.16945142	210.2
[M]-	459.17054858	210.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.