CID 6433616

3,3',6,6'-tetramethylthiadicarbocyanine iodide

Structural Information

Molecular Formula
C23H23N2S2
SMILES
CC1=CC2=C(C=C1)N(/C(=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)C)C)/S2)C
InChI
InChI=1S/C23H23N2S2/c1-16-10-12-18-20(14-16)26-22(24(18)3)8-6-5-7-9-23-25(4)19-13-11-17(2)15-21(19)27-23/h5-15H,1-4H3/q+1
InChIKey
HJAWOCODDOZSHE-UHFFFAOYSA-N
Compound name
(2E)-2-[(2E,4E)-5-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3,6-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.13028 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13756 190.6
[M+Na]+ 414.11950 207.2
[M+NH4]+ 409.16410 200.8
[M+K]+ 430.09344 197.0
[M-H]- 390.12300 196.8
[M+Na-2H]- 412.10495 196.0
[M]+ 391.12973 196.2
[M]- 391.13083 196.2
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.