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

7
Patents

165.02484 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.032116 128.6
[M+Na]+ 188.014058 141.3
[M-H]- 164.017564 132.1
[M+NH4]+ 183.058663 151.6
[M+K]+ 203.987998 137.0
[M+H-H2O]+ 148.022100 123.9
[M+HCOO]- 210.023041 148.2
[M+CH3COO]- 224.038691 143.7
[M+Na-2H]- 185.999506 133.8
[M]+ 165.02429142 131.9
[M]- 165.02538858 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