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]+ 326.12093 176.3
[M+Na]+ 348.10287 186.5
[M-H]- 324.10637 183.5
[M+NH4]+ 343.14747 192.9
[M+K]+ 364.07681 180.4
[M+H-H2O]+ 308.11091 168.8
[M+HCOO]- 370.11185 194.6
[M+CH3COO]- 384.12750 207.2
[M+Na-2H]- 346.08832 177.0
[M]+ 325.11310 183.1
[M]- 325.11420 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.