PubChemLite - 68443-89-0 (C28H29N2O3S2Se)

Structural Information

Molecular Formula

SMILES

CC[N+]1=C([Se]C2=C1C=C(C=C2)OC)C=C(C=C3N(C4=C(S3)C=C(C(=C4)C)OC)CCO)C5=CC=CS5

InChI

InChI=1S/C28H29N2O3S2Se/c1-5-29-22-16-20(32-3)8-9-26(22)36-28(29)15-19(24-7-6-12-34-24)14-27-30(10-11-31)21-13-18(2)23(33-4)17-25(21)35-27/h6-9,12-17,31H,5,10-11H2,1-4H3/q+1

InChIKey

HSIZJGVEFPWWNM-UHFFFAOYSA-N

Compound name

2-[2-[3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol

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]+	586.08578	240.6
[M+Na]+	608.06772	249.3
[M-H]-	584.07122	249.6
[M+NH4]+	603.11232	251.9
[M+K]+	624.04166	236.5
[M+H-H2O]+	568.07576	237.5
[M+HCOO]-	630.07670	248.6
[M+CH3COO]-	644.09235	234.9
[M+Na-2H]-	606.05317	233.7
[M]+	585.07795	248.9
[M]-	585.07905	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.08578

240.6

[M+Na]+

608.06772

249.3

[M-H]-

584.07122

249.6

[M+NH4]+

603.11232

251.9

[M+K]+

624.04166

236.5

[M+H-H2O]+

568.07576

237.5

[M+HCOO]-

630.07670

248.6

[M+CH3COO]-

644.09235

234.9

[M+Na-2H]-

606.05317

233.7

[M]+

585.07795

248.9

[M]-

585.07905

248.9

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

68443-89-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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