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 211.4
[M+Na]+ 482.04152 224.0
[M-H]- 458.04502 217.6
[M+NH4]+ 477.08612 226.4
[M+K]+ 498.01546 208.2
[M+H-H2O]+ 442.04956 208.7
[M+HCOO]- 504.05050 212.1
[M+CH3COO]- 518.06615 220.1
[M+Na-2H]- 480.02697 207.5
[M]+ 459.05175 218.8
[M]- 459.05285 218.8
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.