CID 103346

Benzothiazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt

Structural Information

Molecular Formula
C12H16NO3S2
SMILES
CC1=CC2=C(C=C1)SC(=[N+]2CCCS(=O)(=O)O)C
InChI
InChI=1S/C12H15NO3S2/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKey
RHVVCHULMIKELS-UHFFFAOYSA-O
Compound name
3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

286.05716 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06444 160.3
[M+Na]+ 309.04638 171.4
[M-H]- 285.04988 163.4
[M+NH4]+ 304.09098 178.1
[M+K]+ 325.02032 160.6
[M+H-H2O]+ 269.05442 158.1
[M+HCOO]- 331.05536 171.7
[M+CH3COO]- 345.07101 187.4
[M+Na-2H]- 307.03183 164.9
[M]+ 286.05661 165.9
[M]- 286.05771 165.9
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