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]+ 260.073976 156.3
[M+Na]+ 282.055918 165.8
[M-H]- 258.059424 163.2
[M+NH4]+ 277.100523 175.6
[M+K]+ 298.029858 161.6
[M+H-H2O]+ 242.063960 149.7
[M+HCOO]- 304.064901 173.0
[M+CH3COO]- 318.080551 169.1
[M+Na-2H]- 280.041366 158.0
[M]+ 259.06615142 158.6
[M]- 259.06724858 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.