CID 473076

3-benzyl-6-pentanoyl-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C19H19NO2S
SMILES
CCCCC(=O)C1=CC2=C(C=C1)N(C(=O)S2)CC3=CC=CC=C3
InChI
InChI=1S/C19H19NO2S/c1-2-3-9-17(21)15-10-11-16-18(12-15)23-19(22)20(16)13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3
InChIKey
ZJJZCERVZRZDDQ-UHFFFAOYSA-N
Compound name
3-benzyl-6-pentanoyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.11365 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.120926 176.3
[M+Na]+ 348.102868 186.5
[M-H]- 324.106374 183.5
[M+NH4]+ 343.147473 192.9
[M+K]+ 364.076808 180.4
[M+H-H2O]+ 308.110910 168.8
[M+HCOO]- 370.111851 194.6
[M+CH3COO]- 384.127501 207.2
[M+Na-2H]- 346.088316 177.0
[M]+ 325.11310142 183.1
[M]- 325.11419858 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.