CID 164981

2527-03-9

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
InChIKey
KDMQSUUXKLZVNU-UHFFFAOYSA-N
Compound name
2-phenyl-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

212
Patents

227.04048 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.047756 145.8
[M+Na]+ 250.029698 158.4
[M-H]- 226.033204 153.8
[M+NH4]+ 245.074303 166.6
[M+K]+ 266.003638 153.1
[M+H-H2O]+ 210.037740 139.4
[M+HCOO]- 272.038681 167.0
[M+CH3COO]- 286.054331 160.6
[M+Na-2H]- 248.015146 151.3
[M]+ 227.03993142 150.2
[M]- 227.04102858 150.2
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