CID 318178

2-benzoylbenzothiazole

Structural Information

Molecular Formula
C14H9NOS
SMILES
C1=CC=C(C=C1)C(=O)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H9NOS/c16-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)17-14/h1-9H
InChIKey
HCIZWCSGIMQTDC-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-2-yl(phenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

239.04048 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.04776 150.5
[M+Na]+ 262.02970 161.3
[M-H]- 238.03320 157.9
[M+NH4]+ 257.07430 170.3
[M+K]+ 278.00364 156.3
[M+H-H2O]+ 222.03774 143.7
[M+HCOO]- 284.03868 170.3
[M+CH3COO]- 298.05433 164.3
[M+Na-2H]- 260.01515 155.1
[M]+ 239.03993 154.2
[M]- 239.04103 154.2
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

patents stripe