PubChemLite - 326014-77-1 (C28H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)CC2=NN=C(N2C3=CC=C(C=C3)OC)SCC(=O)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C28H27N3O5S/c1-3-34-23-9-4-19(5-10-23)16-27-29-30-28(31(27)21-7-11-22(33-2)12-8-21)37-18-24(32)20-6-13-25-26(17-20)36-15-14-35-25/h4-13,17H,3,14-16,18H2,1-2H3

InChIKey

SPCQEWXRBDPODB-UHFFFAOYSA-N

Compound name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-ethoxyphenyl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

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]+	518.17438	224.2
[M+Na]+	540.15632	230.7
[M-H]-	516.15982	234.8
[M+NH4]+	535.20092	226.0
[M+K]+	556.13026	227.1
[M+H-H2O]+	500.16436	212.6
[M+HCOO]-	562.16530	233.8
[M+CH3COO]-	576.18095	231.0
[M+Na-2H]-	538.14177	221.9
[M]+	517.16655	231.4
[M]-	517.16765	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17438

224.2

[M+Na]+

540.15632

230.7

[M-H]-

516.15982

234.8

[M+NH4]+

535.20092

226.0

[M+K]+

556.13026

227.1

[M+H-H2O]+

500.16436

212.6

[M+HCOO]-

562.16530

233.8

[M+CH3COO]-

576.18095

231.0

[M+Na-2H]-

538.14177

221.9

[M]+

517.16655

231.4

[M]-

517.16765

231.4

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

326014-77-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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