CID 25181207

1186650-03-2

Structural Information

Molecular Formula
C13H8INOS
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC(=CC=C3)I
InChI
InChI=1S/C13H8INOS/c14-9-4-3-5-10(8-9)15-13(16)11-6-1-2-7-12(11)17-15/h1-8H
InChIKey
PHZMAJFIJFHPHX-UHFFFAOYSA-N
Compound name
2-(3-iodophenyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

352.93713 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.94441 161.6
[M+Na]+ 375.92635 170.2
[M+NH4]+ 370.97095 167.3
[M+K]+ 391.90029 164.6
[M-H]- 351.92985 160.4
[M+Na-2H]- 373.91180 158.1
[M]+ 352.93658 162.1
[M]- 352.93768 162.1
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