CID 86711

18371-33-0

Structural Information

Molecular Formula
C23H23N2O2S2
SMILES
C1=CC=C2C(=C1)N(C(=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCO)S2)CCO
InChI
InChI=1S/C23H23N2O2S2/c26-16-14-24-18-8-4-6-10-20(18)28-22(24)12-2-1-3-13-23-25(15-17-27)19-9-5-7-11-21(19)29-23/h1-13,26-27H,14-17H2/q+1
InChIKey
GDHHGJLMFWSZPJ-UHFFFAOYSA-N
Compound name
2-[2-[5-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

423.1201 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.12738 194.7
[M+Na]+ 446.10932 208.5
[M+NH4]+ 441.15392 203.1
[M+K]+ 462.08326 199.8
[M-H]- 422.11282 198.8
[M+Na-2H]- 444.09477 198.9
[M]+ 423.11955 199.0
[M]- 423.12065 199.0
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

patents stripe