74091-47-7 (C22H24N2O8S)

Structural Information

Molecular Formula

SMILES

CC1(OC2=C(O1)C(=CC=C2)OC(=O)N(C)SN(C)C(=O)OC3=CC=CC4=C3OC(O4)(C)C)C

InChI

InChI=1S/C22H24N2O8S/c1-21(2)29-15-11-7-9-13(17(15)31-21)27-19(25)23(5)33-24(6)20(26)28-14-10-8-12-16-18(14)32-22(3,4)30-16/h7-12H,1-6H3

InChIKey

GINNZXYWHOXWCO-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate

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]+	477.132616	209.4
[M+Na]+	499.114558	216.2
[M-H]-	475.118064	223.1
[M+NH4]+	494.159163	222.5
[M+K]+	515.088498	222.1
[M+H-H2O]+	459.122600	206.2
[M+HCOO]-	521.123541	223.4
[M+CH3COO]-	535.139191	241.9
[M+Na-2H]-	497.100006	212.8
[M]+	476.12479142	224.3
[M]-	476.12588858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.132616

209.4

[M+Na]+

499.114558

216.2

[M-H]-

475.118064

223.1

[M+NH4]+

494.159163

222.5

[M+K]+

515.088498

222.1

[M+H-H2O]+

459.122600

206.2

[M+HCOO]-

521.123541

223.4

[M+CH3COO]-

535.139191

241.9

[M+Na-2H]-

497.100006

212.8

[M]+

476.12479142

224.3

[M]-

476.12588858

224.3

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

74091-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe