PubChemLite - Cis-1-[4-[[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (C24H26Cl2N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2/t21-,24-/m0/s1

InChIKey

LOUXSEJZCPKWAX-URXFXBBRSA-N

Compound name

1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

Related CIDs

2D Structure

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]+	489.14546	212.6
[M+Na]+	511.12740	218.0
[M-H]-	487.13090	221.2
[M+NH4]+	506.17200	216.5
[M+K]+	527.10134	212.6
[M+H-H2O]+	471.13544	199.3
[M+HCOO]-	533.13638	213.5
[M+CH3COO]-	547.15203	218.3
[M+Na-2H]-	509.11285	207.5
[M]+	488.13763	212.4
[M]-	488.13873	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.14546

212.6

[M+Na]+

511.12740

218.0

[M-H]-

487.13090

221.2

[M+NH4]+

506.17200

216.5

[M+K]+

527.10134

212.6

[M+H-H2O]+

471.13544

199.3

[M+HCOO]-

533.13638

213.5

[M+CH3COO]-

547.15203

218.3

[M+Na-2H]-

509.11285

207.5

[M]+

488.13763

212.4

[M]-

488.13873

212.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cis-1-[4-[[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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