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

6
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 200.3
[M+Na]+ 446.10932 209.7
[M-H]- 422.11282 204.2
[M+NH4]+ 441.15392 213.5
[M+K]+ 462.08326 194.6
[M+H-H2O]+ 406.11736 197.2
[M+HCOO]- 468.11830 208.4
[M+CH3COO]- 482.13395 209.9
[M+Na-2H]- 444.09477 199.8
[M]+ 423.11955 203.7
[M]- 423.12065 203.7
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