CID 78031

4329-95-7

Structural Information

Molecular Formula
C8H8NO3S2
SMILES
C[N+]1=C(SC2=CC=CC=C21)S(=O)(=O)O
InChI
InChI=1S/C8H7NO3S2/c1-9-6-4-2-3-5-7(6)13-8(9)14(10,11)12/h2-5H,1H3/p+1
InChIKey
FIJVCJCTVIZODF-UHFFFAOYSA-O
Compound name
3-methyl-1,3-benzothiazol-3-ium-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.99457 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.00185 141.5
[M+Na]+ 252.98379 155.3
[M+NH4]+ 248.02839 150.8
[M+K]+ 268.95773 149.1
[M-H]- 228.98729 143.5
[M+Na-2H]- 250.96924 147.0
[M]+ 229.99402 145.3
[M]- 229.99512 145.3
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.