CID 50989250

2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Structural Information

Molecular Formula
C14H13NO2S
SMILES
COC1=CC=C(C=C1)C2=NC3=C(S2)C(=O)CCC3
InChI
InChI=1S/C14H13NO2S/c1-17-10-7-5-9(6-8-10)14-15-11-3-2-4-12(16)13(11)18-14/h5-8H,2-4H2,1H3
InChIKey
SLOHPGRIBDOXKE-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 156.3
[M+Na]+ 282.05592 165.8
[M-H]- 258.05942 163.2
[M+NH4]+ 277.10052 175.6
[M+K]+ 298.02986 161.6
[M+H-H2O]+ 242.06396 149.7
[M+HCOO]- 304.06490 173.0
[M+CH3COO]- 318.08055 169.1
[M+Na-2H]- 280.04137 158.0
[M]+ 259.06615 158.6
[M]- 259.06725 158.6
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.