CID 30647

941-57-1

Structural Information

Molecular Formula
C7H5NO3S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)O
InChI
InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
InChIKey
ZCXGMSGCBDSEOY-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

295
Patents

214.97108 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.97836 141.1
[M+Na]+ 237.96030 153.5
[M-H]- 213.96380 144.3
[M+NH4]+ 233.00490 161.7
[M+K]+ 253.93424 149.1
[M+H-H2O]+ 197.96834 136.9
[M+HCOO]- 259.96928 154.6
[M+CH3COO]- 273.98493 177.3
[M+Na-2H]- 235.94575 146.4
[M]+ 214.97053 146.2
[M]- 214.97163 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe