CID 43286725

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

Structural Information

Molecular Formula
C8H11NOS
SMILES
CC1CCC2=C(C1)SC(=O)N2
InChI
InChI=1S/C8H11NOS/c1-5-2-3-6-7(4-5)11-8(10)9-6/h5H,2-4H2,1H3,(H,9,10)
InChIKey
VPMKHVJBRIMNFB-UHFFFAOYSA-N
Compound name
6-methyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.05614 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.063416 132.8
[M+Na]+ 192.045358 142.3
[M-H]- 168.048864 135.1
[M+NH4]+ 187.089963 155.3
[M+K]+ 208.019298 138.7
[M+H-H2O]+ 152.053400 128.1
[M+HCOO]- 214.054341 148.1
[M+CH3COO]- 228.069991 146.2
[M+Na-2H]- 190.030806 135.3
[M]+ 169.05559142 131.9
[M]- 169.05668858 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

No patent data available for this compound.