CID 853901

22291-74-3

Structural Information

Molecular Formula
C14H11NOS
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3SC2=O
InChI
InChI=1S/C14H11NOS/c16-14-15(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2
InChIKey
RPMOZTXHJDAKOV-UHFFFAOYSA-N
Compound name
3-benzyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2
Patents

241.05614 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.06342 150.4
[M+Na]+ 264.04536 162.5
[M-H]- 240.04886 158.1
[M+NH4]+ 259.08996 170.6
[M+K]+ 280.01930 157.0
[M+H-H2O]+ 224.05340 143.7
[M+HCOO]- 286.05434 171.2
[M+CH3COO]- 300.06999 164.7
[M+Na-2H]- 262.03081 155.3
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.