CID 85953

Dtxsid00884867

Structural Information

Molecular Formula
C20H19N2S
SMILES
CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)C
InChI
InChI=1S/C20H19N2S/c1-3-22-16(13-12-15-8-4-5-9-17(15)22)14-20-21(2)18-10-6-7-11-19(18)23-20/h4-14H,3H2,1-2H3/q+1
InChIKey
FSOAORRRECZDNM-UHFFFAOYSA-N
Compound name
2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

319.1269 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13418 177.0
[M+Na]+ 342.11612 187.0
[M-H]- 318.11962 183.5
[M+NH4]+ 337.16072 193.4
[M+K]+ 358.09006 174.0
[M+H-H2O]+ 302.12416 171.3
[M+HCOO]- 364.12510 190.7
[M+CH3COO]- 378.14075 187.7
[M+Na-2H]- 340.10157 180.6
[M]+ 319.12635 177.9
[M]- 319.12745 177.9
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