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]+ 244.079076 152.8
[M+Na]+ 266.061018 162.6
[M-H]- 242.064524 159.7
[M+NH4]+ 261.105623 172.9
[M+K]+ 282.034958 157.8
[M+H-H2O]+ 226.069060 146.4
[M+HCOO]- 288.070001 169.3
[M+CH3COO]- 302.085651 165.8
[M+Na-2H]- 264.046466 154.3
[M]+ 243.07125142 153.8
[M]- 243.07234858 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.