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 143.3
[M+Na]+ 252.98379 155.5
[M-H]- 228.98729 146.9
[M+NH4]+ 248.02839 163.1
[M+K]+ 268.95773 145.5
[M+H-H2O]+ 212.99183 141.7
[M+HCOO]- 274.99277 156.0
[M+CH3COO]- 289.00842 174.5
[M+Na-2H]- 250.96924 150.2
[M]+ 229.99402 147.2
[M]- 229.99512 147.2
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

patents stripe