PubChemLite - 2h-3,1-benzoxazin-2-one, 1,4-dihydro-6-(4-(n-acetyl-s-(3,4-dimethoxyphenyl)sulfonimidoyl)butoxy)-4,4-dimethyl- (C24H30N2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)N=S(=O)(CCCCOC1=CC2=C(C=C1)NC(=O)OC2(C)C)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C24H30N2O7S/c1-16(27)26-34(29,18-9-11-21(30-4)22(15-18)31-5)13-7-6-12-32-17-8-10-20-19(14-17)24(2,3)33-23(28)25-20/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,25,28)

InChIKey

LOGPYZXUWQHSMA-UHFFFAOYSA-N

Compound name

N-[(3,4-dimethoxyphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butyl]-oxo-lambda6-sulfanylidene]acetamide

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]+	491.18465	214.3
[M+Na]+	513.16659	219.9
[M-H]-	489.17009	220.2
[M+NH4]+	508.21119	221.8
[M+K]+	529.14053	217.9
[M+H-H2O]+	473.17463	205.3
[M+HCOO]-	535.17557	225.2
[M+CH3COO]-	549.19122	239.4
[M+Na-2H]-	511.15204	217.3
[M]+	490.17682	223.5
[M]-	490.17792	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.18465

214.3

[M+Na]+

513.16659

219.9

[M-H]-

489.17009

220.2

[M+NH4]+

508.21119

221.8

[M+K]+

529.14053

217.9

[M+H-H2O]+

473.17463

205.3

[M+HCOO]-

535.17557

225.2

[M+CH3COO]-

549.19122

239.4

[M+Na-2H]-

511.15204

217.3

[M]+

490.17682

223.5

[M]-

490.17792

223.5

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

2h-3,1-benzoxazin-2-one, 1,4-dihydro-6-(4-(n-acetyl-s-(3,4-dimethoxyphenyl)sulfonimidoyl)butoxy)-4,4-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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