CID 935415

Pbit

Structural Information

Molecular Formula
C14H11NOS
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
InChIKey
KRXMYBAZKJBJAB-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

984
Patents

241.05614 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06342 150.4
[M+Na]+ 264.04536 167.3
[M+NH4]+ 259.08996 160.8
[M+K]+ 280.01930 158.1
[M-H]- 240.04886 155.8
[M+Na-2H]- 262.03081 160.0
[M]+ 241.05559 155.1
[M]- 241.05669 155.1
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

patents stripe