102367-47-5 (C29H38N4O4S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCCN2C(C3CS(=O)(=O)C/C(=C\C4=CC=C(C=C4)OC)/C3=N2)C5=CC=C(C=C5)OC

InChI

InChI=1S/C29H38N4O4S/c1-31-15-17-32(18-16-31)13-4-14-33-29(23-7-11-26(37-3)12-8-23)27-21-38(34,35)20-24(28(27)30-33)19-22-5-9-25(36-2)10-6-22/h5-12,19,27,29H,4,13-18,20-21H2,1-3H3/b24-19+

InChIKey

MLDGDOXCZGCODT-LYBHJNIJSA-N

Compound name

(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-2-[3-(4-methylpiperazin-1-yl)propyl]-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

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]+	539.268626	232.1
[M+Na]+	561.250568	237.2
[M-H]-	537.254074	238.8
[M+NH4]+	556.295173	236.5
[M+K]+	577.224508	229.9
[M+H-H2O]+	521.258610	219.5
[M+HCOO]-	583.259551	237.0
[M+CH3COO]-	597.275201	236.6
[M+Na-2H]-	559.236016	225.9
[M]+	538.26080142	232.7
[M]-	538.26189858	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.268626

232.1

[M+Na]+

561.250568

237.2

[M-H]-

537.254074

238.8

[M+NH4]+

556.295173

236.5

[M+K]+

577.224508

229.9

[M+H-H2O]+

521.258610

219.5

[M+HCOO]-

583.259551

237.0

[M+CH3COO]-

597.275201

236.6

[M+Na-2H]-

559.236016

225.9

[M]+

538.26080142

232.7

[M]-

538.26189858

232.7

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

102367-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe