CID 25108

3,3'-diethyl-6,6'-dimethylthiadicarbocyanine iodide

Structural Information

Molecular Formula
C25H27N2S2
SMILES
CCN1C2=CC=CC(=C2SC1=CC=CC=CC3=[N+](C4=CC=CC(=C4S3)C)CC)C
InChI
InChI=1S/C25H27N2S2/c1-5-26-20-14-10-12-18(3)24(20)28-22(26)16-8-7-9-17-23-27(6-2)21-15-11-13-19(4)25(21)29-23/h7-17H,5-6H2,1-4H3/q+1
InChIKey
KNUNIOMBFMDBBD-UHFFFAOYSA-N
Compound name
3-ethyl-2-[5-(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-7-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.16156 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16884 204.1
[M+Na]+ 442.15078 215.7
[M-H]- 418.15428 211.0
[M+NH4]+ 437.19538 219.6
[M+K]+ 458.12472 200.5
[M+H-H2O]+ 402.15882 200.4
[M+HCOO]- 464.15976 213.8
[M+CH3COO]- 478.17541 218.6
[M+Na-2H]- 440.13623 200.9
[M]+ 419.16101 209.6
[M]- 419.16211 209.6
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.