CID 1387

1-methyl-3-oxo-1,3-dihydro-benzo[c]isothiazole-5-sulfonic acid amide

Structural Information

Molecular Formula
C8H8N2O3S2
SMILES
CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1
InChI
InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
InChIKey
DFPYCCVFXMWMJM-UHFFFAOYSA-N
Compound name
1-methyl-3-oxo-2,1-benzothiazole-5-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

95
Patents

243.99763 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.00491 148.7
[M+Na]+ 266.98685 161.8
[M-H]- 242.99035 152.9
[M+NH4]+ 262.03145 168.6
[M+K]+ 282.96079 156.7
[M+H-H2O]+ 226.99489 144.0
[M+HCOO]- 288.99583 163.4
[M+CH3COO]- 303.01148 188.5
[M+Na-2H]- 264.97230 152.5
[M]+ 243.99708 154.2
[M]- 243.99818 154.2
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