CID 6433702

6,6'-diethoxy-3,3'-dimethylthiadicarbocyanine iodide

Structural Information

Molecular Formula
C25H27N2O2S2
SMILES
CCOC1=CC2=C(C=C1)N(/C(=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)OCC)C)/S2)C
InChI
InChI=1S/C25H27N2O2S2/c1-5-28-18-12-14-20-22(16-18)30-24(26(20)3)10-8-7-9-11-25-27(4)21-15-13-19(29-6-2)17-23(21)31-25/h7-17H,5-6H2,1-4H3/q+1
InChIKey
WVBOCWCUQIDEDX-UHFFFAOYSA-N
Compound name
(2E)-6-ethoxy-2-[(2E,4E)-5-(6-ethoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1514 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.15868 206.2
[M+Na]+ 474.14062 221.4
[M+NH4]+ 469.18522 215.0
[M+K]+ 490.11456 211.8
[M-H]- 450.14412 211.4
[M+Na-2H]- 472.12607 210.4
[M]+ 451.15085 211.2
[M]- 451.15195 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.