PubChemLite - 6,6'-dimethoxy-3,3'-dimethylthiadicarbocyanine iodide (C23H23N2O2S2)

Structural Information

Molecular Formula

SMILES

CN\1C2=C(C=C(C=C2)OC)S/C1=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)OC)C

InChI

InChI=1S/C23H23N2O2S2/c1-24-18-12-10-16(26-3)14-20(18)28-22(24)8-6-5-7-9-23-25(2)19-13-11-17(27-4)15-21(19)29-23/h5-15H,1-4H3/q+1

InChIKey

ZDDNRUJZDMESRJ-UHFFFAOYSA-N

Compound name

(2Z)-6-methoxy-2-[(2E,4E)-5-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole

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]+	424.12738	203.5
[M+Na]+	446.10932	215.2
[M-H]-	422.11282	210.7
[M+NH4]+	441.15392	218.5
[M+K]+	462.08326	201.6
[M+H-H2O]+	406.11736	200.0
[M+HCOO]-	468.11830	214.1
[M+CH3COO]-	482.13395	216.8
[M+Na-2H]-	444.09477	201.8
[M]+	423.11955	210.9
[M]-	423.12065	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.12738

203.5

[M+Na]+

446.10932

215.2

[M-H]-

422.11282

210.7

[M+NH4]+

441.15392

218.5

[M+K]+

462.08326

201.6

[M+H-H2O]+

406.11736

200.0

[M+HCOO]-

468.11830

214.1

[M+CH3COO]-

482.13395

216.8

[M+Na-2H]-

444.09477

201.8

[M]+

423.11955

210.9

[M]-

423.12065

210.9

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

6,6'-dimethoxy-3,3'-dimethylthiadicarbocyanine iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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