CID 86725

18420-49-0

Structural Information

Molecular Formula
C23H23N2S
SMILES
CCC(=CC1=[N+](C2=CC=CC=C2C=C1)C)C=C3N(C4=CC=CC=C4S3)C
InChI
InChI=1S/C23H23N2S/c1-4-17(16-23-25(3)21-11-7-8-12-22(21)26-23)15-19-14-13-18-9-5-6-10-20(18)24(19)2/h5-16H,4H2,1-3H3/q+1
InChIKey
LUCPVWATWQBZCR-UHFFFAOYSA-N
Compound name
3-methyl-2-[2-[(1-methylquinolin-1-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1582 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16548 190.1
[M+Na]+ 382.14742 198.6
[M-H]- 358.15092 196.0
[M+NH4]+ 377.19202 204.6
[M+K]+ 398.12136 184.8
[M+H-H2O]+ 342.15546 184.0
[M+HCOO]- 404.15640 201.8
[M+CH3COO]- 418.17205 209.0
[M+Na-2H]- 380.13287 191.1
[M]+ 359.15765 190.5
[M]- 359.15875 190.5
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

No patent data available for this compound.