CID 18296

Einecs 267-115-8

Structural Information

Molecular Formula
C22H23N2S2
SMILES
CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C
InChI
InChI=1S/C22H23N2S2/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKey
DGBHUSPLAMIWPQ-UHFFFAOYSA-N
Compound name
3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

185
Patents

379.13028 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13756 191.3
[M+Na]+ 402.11950 202.1
[M-H]- 378.12300 198.2
[M+NH4]+ 397.16410 207.9
[M+K]+ 418.09344 188.7
[M+H-H2O]+ 362.12754 187.8
[M+HCOO]- 424.12848 201.0
[M+CH3COO]- 438.14413 210.0
[M+Na-2H]- 400.10495 189.9
[M]+ 379.12973 195.4
[M]- 379.13083 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe