CID 103769

Dtxsid3068839

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 187.4
[M+Na]+ 386.10595 195.7
[M-H]- 362.10945 192.4
[M+NH4]+ 381.15055 200.7
[M+K]+ 402.07989 182.9
[M+H-H2O]+ 346.11399 181.9
[M+HCOO]- 408.11493 198.7
[M+CH3COO]- 422.13058 205.4
[M+Na-2H]- 384.09140 189.9
[M]+ 363.11618 188.3
[M]- 363.11728 188.3
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