CID 103769

53288-83-8

Structural Information

Molecular Formula
C21H19N2O2S
SMILES
CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4S3)CC(=O)O
InChI
InChI=1S/C21H18N2O2S/c1-2-22-16(12-11-15-7-3-4-8-17(15)22)13-20-23(14-21(24)25)18-9-5-6-10-19(18)26-20/h3-13H,2,14H2,1H3/p+1
InChIKey
ZDKFHCYNZYQJRJ-UHFFFAOYSA-O
Compound name
2-[2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

363.11673 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12401 181.4
[M+Na]+ 386.10595 197.7
[M+NH4]+ 381.15055 190.8
[M+K]+ 402.07989 189.7
[M-H]- 362.10945 186.8
[M+Na-2H]- 384.09140 188.2
[M]+ 363.11618 186.2
[M]- 363.11728 186.2
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