CID 50987722

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

Structural Information

Molecular Formula
C14H13NOS
SMILES
CC1=CC=C(C=C1)C2=NC3=C(S2)C(=O)CCC3
InChI
InChI=1S/C14H13NOS/c1-9-5-7-10(8-6-9)14-15-11-3-2-4-12(16)13(11)17-14/h5-8H,2-4H2,1H3
InChIKey
DOIKXGZAVXQATN-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.0718 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07908 152.8
[M+Na]+ 266.06102 162.6
[M-H]- 242.06452 159.7
[M+NH4]+ 261.10562 172.9
[M+K]+ 282.03496 157.8
[M+H-H2O]+ 226.06906 146.4
[M+HCOO]- 288.07000 169.3
[M+CH3COO]- 302.08565 165.8
[M+Na-2H]- 264.04647 154.3
[M]+ 243.07125 153.8
[M]- 243.07235 153.8
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

No patent data available for this compound.