94134-92-6 (C22H31N3O5S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)C1=CC(=C2C(=C1)OCCO2)C(=O)NCC3CCCN3CC4=CCCCC4

InChI

InChI=1S/C22H31N3O5S/c1-23-31(27,28)18-12-19(21-20(13-18)29-10-11-30-21)22(26)24-14-17-8-5-9-25(17)15-16-6-3-2-4-7-16/h6,12-13,17,23H,2-5,7-11,14-15H2,1H3,(H,24,26)

InChIKey

ZXLRNUMFQGIXKA-UHFFFAOYSA-N

Compound name

N-[[1-(cyclohexen-1-ylmethyl)pyrrolidin-2-yl]methyl]-7-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

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]+	450.205736	203.0
[M+Na]+	472.187678	204.2
[M-H]-	448.191184	211.4
[M+NH4]+	467.232283	209.7
[M+K]+	488.161618	202.6
[M+H-H2O]+	432.195720	194.9
[M+HCOO]-	494.196661	211.3
[M+CH3COO]-	508.212311	231.5
[M+Na-2H]-	470.173126	203.6
[M]+	449.19791142	201.3
[M]-	449.19900858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.205736

203.0

[M+Na]+

472.187678

204.2

[M-H]-

448.191184

211.4

[M+NH4]+

467.232283

209.7

[M+K]+

488.161618

202.6

[M+H-H2O]+

432.195720

194.9

[M+HCOO]-

494.196661

211.3

[M+CH3COO]-

508.212311

231.5

[M+Na-2H]-

470.173126

203.6

[M]+

449.19791142

201.3

[M]-

449.19900858

201.3

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

94134-92-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe