PubChemLite - Bis(2,3-dihydro-2,2-dimethyl-7-benzofuranyl) dithiobis(methylcarbamate) (C24H28N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)SSN(C)C(=O)OC3=CC4=C(C=C3)OC(C4)(C)C)C

InChI

InChI=1S/C24H28N2O6S2/c1-23(2)14-16-12-17(10-11-18(16)31-23)29-21(27)25(5)33-34-26(6)22(28)30-19-9-7-8-15-13-24(3,4)32-20(15)19/h7-12H,13-14H2,1-6H3

InChIKey

RNNGCAGZVZIHNF-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxycarbonyl-methylamino]disulfanyl]-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]+	505.14618	215.8
[M+Na]+	527.12812	221.6
[M-H]-	503.13162	226.8
[M+NH4]+	522.17272	230.8
[M+K]+	543.10206	223.4
[M+H-H2O]+	487.13616	212.4
[M+HCOO]-	549.13710	225.5
[M+CH3COO]-	563.15275	245.3
[M+Na-2H]-	525.11357	217.7
[M]+	504.13835	228.9
[M]-	504.13945	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.14618

215.8

[M+Na]+

527.12812

221.6

[M-H]-

503.13162

226.8

[M+NH4]+

522.17272

230.8

[M+K]+

543.10206

223.4

[M+H-H2O]+

487.13616

212.4

[M+HCOO]-

549.13710

225.5

[M+CH3COO]-

563.15275

245.3

[M+Na-2H]-

525.11357

217.7

[M]+

504.13835

228.9

[M]-

504.13945

228.9

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

Bis(2,3-dihydro-2,2-dimethyl-7-benzofuranyl) dithiobis(methylcarbamate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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