CID 6913073

Einecs 249-741-3

Structural Information

Molecular Formula
C23H25N2O3S2
SMILES
CC[N+]1=C(C=CC2=CC=CC=C21)/C=C\3/N(C4=CC=CC=C4S3)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C23H24N2O3S2/c1-3-24-19(13-12-18-8-4-5-9-20(18)24)16-23-25(15-14-17(2)30(26,27)28)21-10-6-7-11-22(21)29-23/h4-13,16-17H,3,14-15H2,1-2H3/p+1
InChIKey
PLTCHVJRCUWJNU-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.13065 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13793 204.0
[M+Na]+ 464.11987 211.4
[M-H]- 440.12337 208.1
[M+NH4]+ 459.16447 214.4
[M+K]+ 480.09381 198.3
[M+H-H2O]+ 424.12791 199.7
[M+HCOO]- 486.12885 208.4
[M+CH3COO]- 500.14450 217.0
[M+Na-2H]- 462.10532 206.6
[M]+ 441.13010 206.7
[M]- 441.13120 206.7
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.