CID 10579

Dithiazanine

Structural Information

Molecular Formula
C23H23N2S2
SMILES
CCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CC
InChI
InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1
InChIKey
FYXWDSGGZAMYFZ-UHFFFAOYSA-N
Compound name
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

209
References

4697
Patents

391.13028 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13756 188.4
[M+Na]+ 414.11950 204.4
[M+NH4]+ 409.16410 198.7
[M+K]+ 430.09344 193.9
[M-H]- 390.12300 194.5
[M+Na-2H]- 412.10495 194.4
[M]+ 391.12973 193.8
[M]- 391.13083 193.8
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