PubChemLite - Merocyanine dye (C26H33N3O7S)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C(=C/C=C/C=C\2/N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=O)CCCC

InChI

InChI=1S/C26H33N3O7S/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37(33,34)35)21-13-8-9-14-22(21)36-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,33,34,35)/b10-7+,23-15-

InChIKey

RDVIJNOIOXOKFE-DXDRQYPZSA-N

Compound name

3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

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]+	532.21118	229.5
[M+Na]+	554.19312	234.8
[M-H]-	530.19662	231.1
[M+NH4]+	549.23772	232.4
[M+K]+	570.16706	228.2
[M+H-H2O]+	514.20116	221.4
[M+HCOO]-	576.20210	234.4
[M+CH3COO]-	590.21775	242.9
[M+Na-2H]-	552.17857	223.8
[M]+	531.20335	235.4
[M]-	531.20445	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.21118

229.5

[M+Na]+

554.19312

234.8

[M-H]-

530.19662

231.1

[M+NH4]+

549.23772

232.4

[M+K]+

570.16706

228.2

[M+H-H2O]+

514.20116

221.4

[M+HCOO]-

576.20210

234.4

[M+CH3COO]-

590.21775

242.9

[M+Na-2H]-

552.17857

223.8

[M]+

531.20335

235.4

[M]-

531.20445

235.4

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

Merocyanine dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe