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 201.4
[M+Na]+ 450.07754 210.9
[M-H]- 426.08104 206.6
[M+NH4]+ 445.12214 213.3
[M+K]+ 466.05148 197.7
[M+H-H2O]+ 410.08558 196.6
[M+HCOO]- 472.08652 207.7
[M+CH3COO]- 486.10217 216.3
[M+Na-2H]- 448.06299 201.9
[M]+ 427.08777 206.9
[M]- 427.08887 206.9
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

No patent data available for this compound.