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]+ 182.06342 136.6
[M+Na]+ 204.04536 146.0
[M-H]- 180.04886 140.1
[M+NH4]+ 199.08996 159.2
[M+K]+ 220.01930 143.2
[M+H-H2O]+ 164.05340 131.3
[M+HCOO]- 226.05434 153.0
[M+CH3COO]- 240.06999 179.3
[M+Na-2H]- 202.03081 138.9
[M]+ 181.05559 137.8
[M]- 181.05669 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