PubChemLite - Nsc649005 (C26H26N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(/C(=N\NC2=NC3=CC=CC=C3C=C2C4OCCO4)/S1)CC5=CC=CC=C5)C

InChI

InChI=1S/C26H26N4O4S/c1-3-32-24(31)22-17(2)30(16-18-9-5-4-6-10-18)26(35-22)29-28-23-20(25-33-13-14-34-25)15-19-11-7-8-12-21(19)27-23/h4-12,15,25H,3,13-14,16H2,1-2H3,(H,27,28)/b29-26+

InChIKey

VFUOVDJREUNKDO-PBBVDAKRSA-N

Compound name

ethyl (2E)-3-benzyl-2-[[3-(1,3-dioxolan-2-yl)quinolin-2-yl]hydrazinylidene]-4-methyl-1,3-thiazole-5-carboxylate

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]+	491.17476	217.1
[M+Na]+	513.15670	224.9
[M-H]-	489.16020	231.8
[M+NH4]+	508.20130	224.1
[M+K]+	529.13064	221.7
[M+H-H2O]+	473.16474	207.9
[M+HCOO]-	535.16568	234.6
[M+CH3COO]-	549.18133	226.3
[M+Na-2H]-	511.14215	215.9
[M]+	490.16693	224.6
[M]-	490.16803	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.17476

217.1

[M+Na]+

513.15670

224.9

[M-H]-

489.16020

231.8

[M+NH4]+

508.20130

224.1

[M+K]+

529.13064

221.7

[M+H-H2O]+

473.16474

207.9

[M+HCOO]-

535.16568

234.6

[M+CH3COO]-

549.18133

226.3

[M+Na-2H]-

511.14215

215.9

[M]+

490.16693

224.6

[M]-

490.16803

224.6

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

Nsc649005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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