CID 102223

2197-01-5

Structural Information

Molecular Formula
C19H19N2S2
SMILES
CCN1C2=CC=CC=C2SC1=CC3=[N+](C4=CC=CC=C4S3)CC
InChI
InChI=1S/C19H19N2S2/c1-3-20-14-9-5-7-11-16(14)22-18(20)13-19-21(4-2)15-10-6-8-12-17(15)23-19/h5-13H,3-4H2,1-2H3/q+1
InChIKey
WCJHMNADZOKGGL-UHFFFAOYSA-N
Compound name
3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

409
Patents

339.09897 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10625 178.0
[M+Na]+ 362.08819 190.4
[M-H]- 338.09169 185.4
[M+NH4]+ 357.13279 196.4
[M+K]+ 378.06213 177.7
[M+H-H2O]+ 322.09623 174.9
[M+HCOO]- 384.09717 189.7
[M+CH3COO]- 398.11282 189.6
[M+Na-2H]- 360.07364 178.9
[M]+ 339.09842 182.6
[M]- 339.09952 182.6
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