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

3
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

literature stripe

Patent stripe

patents stripe