CID 103672

Dtxsid90886012

Structural Information

Molecular Formula
C22H23N2O2S2
SMILES
CC(=CC1=[N+](C2=CC=CC=C2S1)CCO)C=C3N(C4=CC=CC=C4S3)CCO
InChI
InChI=1S/C22H23N2O2S2/c1-16(14-21-23(10-12-25)17-6-2-4-8-19(17)27-21)15-22-24(11-13-26)18-7-3-5-9-20(18)28-22/h2-9,14-15,25-26H,10-13H2,1H3/q+1
InChIKey
AJKPVPNBPNCPLH-UHFFFAOYSA-N
Compound name
2-[2-[3-[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

411.1201 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12738 196.2
[M+Na]+ 434.10932 205.2
[M-H]- 410.11282 200.2
[M+NH4]+ 429.15392 209.8
[M+K]+ 450.08326 191.4
[M+H-H2O]+ 394.11736 193.4
[M+HCOO]- 456.11830 203.3
[M+CH3COO]- 470.13395 209.1
[M+Na-2H]- 432.09477 195.4
[M]+ 411.11955 199.5
[M]- 411.12065 199.5
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