CID 6433702

(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

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 211.8
[M+Na]+ 474.14062 222.6
[M-H]- 450.14412 218.6
[M+NH4]+ 469.18522 225.7
[M+K]+ 490.11456 208.6
[M+H-H2O]+ 434.14866 208.0
[M+HCOO]- 496.14960 221.8
[M+CH3COO]- 510.16525 222.4
[M+Na-2H]- 472.12607 209.4
[M]+ 451.15085 219.8
[M]- 451.15195 219.8
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.