CID 62079122

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

Structural Information

Molecular Formula
C9H11NOS
SMILES
CCC1=NC2=C(S1)C(=O)CCC2
InChI
InChI=1S/C9H11NOS/c1-2-8-10-6-4-3-5-7(11)9(6)12-8/h2-5H2,1H3
InChIKey
PGYPJBVYLUZTEI-UHFFFAOYSA-N
Compound name
2-ethyl-5,6-dihydro-4H-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

181.05614 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.063416 136.6
[M+Na]+ 204.045358 146.0
[M-H]- 180.048864 140.1
[M+NH4]+ 199.089963 159.2
[M+K]+ 220.019298 143.2
[M+H-H2O]+ 164.053400 131.3
[M+HCOO]- 226.054341 153.0
[M+CH3COO]- 240.069991 179.3
[M+Na-2H]- 202.030806 138.9
[M]+ 181.05559142 137.8
[M]- 181.05668858 137.8
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