CID 14913369

2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Structural Information

Molecular Formula
C8H9NOS
SMILES
CC1=NC2=C(S1)C(=O)CCC2
InChI
InChI=1S/C8H9NOS/c1-5-9-6-3-2-4-7(10)8(6)11-5/h2-4H2,1H3
InChIKey
QFTUPSZZEJQOJX-UHFFFAOYSA-N
Compound name
2-methyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

167.04048 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 132.0
[M+Na]+ 190.029698 141.9
[M-H]- 166.033204 135.8
[M+NH4]+ 185.074303 155.3
[M+K]+ 206.003638 139.4
[M+H-H2O]+ 150.037740 127.0
[M+HCOO]- 212.038681 148.9
[M+CH3COO]- 226.054331 146.2
[M+Na-2H]- 188.015146 134.9
[M]+ 167.03993142 132.9
[M]- 167.04102858 132.9
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