CID 473056

3-benzyl-6-(3-chlorobenzoyl)-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C21H14ClNO2S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)C4=CC(=CC=C4)Cl)SC2=O
InChI
InChI=1S/C21H14ClNO2S/c22-17-8-4-7-15(11-17)20(24)16-9-10-18-19(12-16)26-21(25)23(18)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKey
YAKNDJMFPRVUMV-UHFFFAOYSA-N
Compound name
3-benzyl-6-(3-chlorobenzoyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.04337 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05065 187.8
[M+Na]+ 402.03259 199.9
[M-H]- 378.03609 198.4
[M+NH4]+ 397.07719 202.7
[M+K]+ 418.00653 191.7
[M+H-H2O]+ 362.04063 179.9
[M+HCOO]- 424.04157 202.1
[M+CH3COO]- 438.05722 199.6
[M+Na-2H]- 400.01804 188.5
[M]+ 379.04282 195.3
[M]- 379.04392 195.3
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.