CID 57525091

188999-66-8

Structural Information

Molecular Formula
C12H16NO5S2
SMILES
COC1=C(C=C2C(=C1)[N+](=CS2)CCCS(=O)(=O)O)OC
InChI
InChI=1S/C12H15NO5S2/c1-17-10-6-9-12(7-11(10)18-2)19-8-13(9)4-3-5-20(14,15)16/h6-8H,3-5H2,1-2H3/p+1
InChIKey
GJHVHHGIYZNELU-UHFFFAOYSA-O
Compound name
3-(5,6-dimethoxy-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

318.047 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.05428 167.4
[M+Na]+ 341.03622 177.7
[M-H]- 317.03972 170.3
[M+NH4]+ 336.08082 183.6
[M+K]+ 357.01016 167.9
[M+H-H2O]+ 301.04426 164.8
[M+HCOO]- 363.04520 179.1
[M+CH3COO]- 377.06085 191.4
[M+Na-2H]- 339.02167 172.8
[M]+ 318.04645 175.6
[M]- 318.04755 175.6
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