CID 96023

4337-47-7

Structural Information

Molecular Formula
C8H7NOS
SMILES
CC1=CC2=C(C=C1)C(=O)NS2
InChI
InChI=1S/C8H7NOS/c1-5-2-3-6-7(4-5)11-9-8(6)10/h2-4H,1H3,(H,9,10)
InChIKey
MKOBQYYGSDGUMU-UHFFFAOYSA-N
Compound name
6-methyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

165.02484 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 128.6
[M+Na]+ 188.01406 141.3
[M-H]- 164.01756 132.1
[M+NH4]+ 183.05866 151.6
[M+K]+ 203.98800 137.0
[M+H-H2O]+ 148.02210 123.9
[M+HCOO]- 210.02304 148.2
[M+CH3COO]- 224.03869 143.7
[M+Na-2H]- 185.99951 133.8
[M]+ 165.02429 131.9
[M]- 165.02539 131.9
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