CID 13638

936-16-3

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1C2=CC=CC=C2S(=O)(=O)N1
InChI
InChI=1S/C7H7NO2S/c9-11(10)7-4-2-1-3-6(7)5-8-11/h1-4,8H,5H2
InChIKey
GVYVHZKTSVDMNT-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

570
Patents

169.01974 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 129.9
[M+Na]+ 192.00896 141.0
[M-H]- 168.01246 132.7
[M+NH4]+ 187.05356 154.1
[M+K]+ 207.98290 137.5
[M+H-H2O]+ 152.01700 125.6
[M+HCOO]- 214.01794 147.4
[M+CH3COO]- 228.03359 144.2
[M+Na-2H]- 189.99441 135.9
[M]+ 169.01919 130.8
[M]- 169.02029 130.8
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