PubChemLite - 1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]disulfanyl]piperazine (C24H30N4O4S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)SSN4CCN(CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C24H30N4O4S2/c1-3-21-23(31-17-29-21)13-19(1)15-25-5-9-27(10-6-25)33-34-28-11-7-26(8-12-28)16-20-2-4-22-24(14-20)32-18-30-22/h1-4,13-14H,5-12,15-18H2

InChIKey

RIDGLLJMIHNMLZ-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]disulfanyl]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]+	503.17812	205.4
[M+Na]+	525.16006	211.0
[M-H]-	501.16356	215.1
[M+NH4]+	520.20466	208.1
[M+K]+	541.13400	210.2
[M+H-H2O]+	485.16810	199.3
[M+HCOO]-	547.16904	204.1
[M+CH3COO]-	561.18469	211.6
[M+Na-2H]-	523.14551	199.9
[M]+	502.17029	206.1
[M]-	502.17139	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17812

205.4

[M+Na]+

525.16006

211.0

[M-H]-

501.16356

215.1

[M+NH4]+

520.20466

208.1

[M+K]+

541.13400

210.2

[M+H-H2O]+

485.16810

199.3

[M+HCOO]-

547.16904

204.1

[M+CH3COO]-

561.18469

211.6

[M+Na-2H]-

523.14551

199.9

[M]+

502.17029

206.1

[M]-

502.17139

206.1

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]disulfanyl]piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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