CID 6913488

Einecs 264-525-9

Structural Information

Molecular Formula
C22H20ClN2O3S
SMILES
CC[N+]1=C(C=CC2=C1C=CC(=C2)OC)/C=C\3/N(C4=C(S3)C=CC(=C4)Cl)CC(=O)O
InChI
InChI=1S/C22H19ClN2O3S/c1-3-24-16(6-4-14-10-17(28-2)7-8-18(14)24)12-21-25(13-22(26)27)19-11-15(23)5-9-20(19)29-21/h4-12H,3,13H2,1-2H3/p+1
InChIKey
JFOUTMXECBMMSD-UHFFFAOYSA-O
Compound name
2-[(2Z)-5-chloro-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.08832 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09560 196.7
[M+Na]+ 450.07754 213.8
[M+NH4]+ 445.12214 205.5
[M+K]+ 466.05148 205.4
[M-H]- 426.08104 201.8
[M+Na-2H]- 448.06299 202.3
[M]+ 427.08777 201.8
[M]- 427.08887 201.8
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.