CID 131583

6-benzoylbenzothiazolin-2-one

Structural Information

Molecular Formula
C14H9NO2S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)NC(=O)S3
InChI
InChI=1S/C14H9NO2S/c16-13(9-4-2-1-3-5-9)10-6-7-11-12(8-10)18-14(17)15-11/h1-8H,(H,15,17)
InChIKey
LVYHRYBZGHHJEU-UHFFFAOYSA-N
Compound name
6-benzoyl-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

23
Patents

255.0354 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04268 153.7
[M+Na]+ 278.02462 164.9
[M-H]- 254.02812 160.1
[M+NH4]+ 273.06922 172.3
[M+K]+ 293.99856 159.0
[M+H-H2O]+ 238.03266 147.4
[M+HCOO]- 300.03360 172.3
[M+CH3COO]- 314.04925 166.9
[M+Na-2H]- 276.01007 157.4
[M]+ 255.03485 156.7
[M]- 255.03595 156.7
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