CID 411176

5-(1,3-benzothiazol-2-yl)-2-methoxybenzenesulfonic acid

Structural Information

Molecular Formula
C14H11NO4S2
SMILES
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)S(=O)(=O)O
InChI
InChI=1S/C14H11NO4S2/c1-19-11-7-6-9(8-13(11)21(16,17)18)14-15-10-4-2-3-5-12(10)20-14/h2-8H,1H3,(H,16,17,18)
InChIKey
WJENXRHKDSZJIL-UHFFFAOYSA-N
Compound name
5-(1,3-benzothiazol-2-yl)-2-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.01294 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02022 170.0
[M+Na]+ 344.00216 182.1
[M-H]- 320.00566 176.3
[M+NH4]+ 339.04676 186.3
[M+K]+ 359.97610 176.3
[M+H-H2O]+ 304.01020 164.5
[M+HCOO]- 366.01114 183.0
[M+CH3COO]- 380.02679 182.2
[M+Na-2H]- 341.98761 173.8
[M]+ 321.01239 177.2
[M]- 321.01349 177.2
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

No patent data available for this compound.