CID 154875879

2649062-95-1

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CS1(=NCC2=C1C=CC(=C2)O)=O
InChI
InChI=1S/C8H9NO2S/c1-12(11)8-3-2-7(10)4-6(8)5-9-12/h2-4,10H,5H2,1H3
InChIKey
SRRHQGVMXNEDMW-UHFFFAOYSA-N
Compound name
1-methyl-1-oxo-3H-1,2-benzothiazol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0354 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 132.9
[M+Na]+ 206.024618 145.2
[M-H]- 182.028124 136.3
[M+NH4]+ 201.069223 157.0
[M+K]+ 221.998558 141.8
[M+H-H2O]+ 166.032660 128.7
[M+HCOO]- 228.033601 151.3
[M+CH3COO]- 242.049251 147.7
[M+Na-2H]- 204.010066 138.8
[M]+ 183.03485142 136.6
[M]- 183.03594858 136.6
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.