PubChemLite - Chembl3121574 (C24H30N4O4S2)

Structural Information

Molecular Formula

SMILES

CCC(C1=NN=C(O1)SCCN2CCN(CC2)C3=CC=CC=C3OC)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H30N4O4S2/c1-3-22(34(29,30)19-9-5-4-6-10-19)23-25-26-24(32-23)33-18-17-27-13-15-28(16-14-27)20-11-7-8-12-21(20)31-2/h4-12,22H,3,13-18H2,1-2H3

InChIKey

HEGZPIULVFHESZ-UHFFFAOYSA-N

Compound name

2-[1-(benzenesulfonyl)propyl]-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylsulfanyl]-1,3,4-oxadiazole

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	215.5
[M+Na]+	525.16006	221.0
[M-H]-	501.16356	222.7
[M+NH4]+	520.20466	217.7
[M+K]+	541.13400	215.4
[M+H-H2O]+	485.16810	205.7
[M+HCOO]-	547.16904	219.2
[M+CH3COO]-	561.18469	221.3
[M+Na-2H]-	523.14551	212.8
[M]+	502.17029	219.0
[M]-	502.17139	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17812

215.5

[M+Na]+

525.16006

221.0

[M-H]-

501.16356

222.7

[M+NH4]+

520.20466

217.7

[M+K]+

541.13400

215.4

[M+H-H2O]+

485.16810

205.7

[M+HCOO]-

547.16904

219.2

[M+CH3COO]-

561.18469

221.3

[M+Na-2H]-

523.14551

212.8

[M]+

502.17029

219.0

[M]-

502.17139

219.0

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

Chembl3121574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe