CID 6857894

6,6'-dichloro-3,3'-diethylthiadicarbocyanine iodide

Structural Information

Molecular Formula
C23H21Cl2N2S2
SMILES
CCN\1C2=C(C=C(C=C2)Cl)S/C1=C\C=C\C=C\C3=[N+](C4=C(S3)C=C(C=C4)Cl)CC
InChI
InChI=1S/C23H21Cl2N2S2/c1-3-26-18-12-10-16(24)14-20(18)28-22(26)8-6-5-7-9-23-27(4-2)19-13-11-17(25)15-21(19)29-23/h5-15H,3-4H2,1-2H3/q+1
InChIKey
DCPVWRJHFNZWGR-UHFFFAOYSA-N
Compound name
(2Z)-6-chloro-2-[(2E,4E)-5-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0523 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05958 205.7
[M+Na]+ 482.04152 223.4
[M+NH4]+ 477.08612 216.0
[M+K]+ 498.01546 211.4
[M-H]- 458.04502 211.6
[M+Na-2H]- 480.02697 210.7
[M]+ 459.05175 211.9
[M]- 459.05285 211.9
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.