CID 113073

63148-95-8

Structural Information

Molecular Formula
C13H18NO5S2
SMILES
CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)O
InChI
InChI=1S/C13H17NO5S2/c1-9-14(5-4-6-21(15,16)17)10-7-11(18-2)12(19-3)8-13(10)20-9/h7-8H,4-6H2,1-3H3/p+1
InChIKey
FZYBQTUSQBICMA-UHFFFAOYSA-O
Compound name
3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

332.06265 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.06993 171.2
[M+Na]+ 355.05187 181.7
[M-H]- 331.05537 174.2
[M+NH4]+ 350.09647 187.0
[M+K]+ 371.02581 171.7
[M+H-H2O]+ 315.05991 168.6
[M+HCOO]- 377.06085 182.4
[M+CH3COO]- 391.07650 195.6
[M+Na-2H]- 353.03732 175.6
[M]+ 332.06210 180.0
[M]- 332.06320 180.0
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.