CID 473043

6-(3-iodobenzoyl)-3h-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C14H8INO2S
SMILES
C1=CC(=CC(=C1)I)C(=O)C2=CC3=C(C=C2)NC(=O)S3
InChI
InChI=1S/C14H8INO2S/c15-10-3-1-2-8(6-10)13(17)9-4-5-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)
InChIKey
SNAIUNCZZKXZET-UHFFFAOYSA-N
Compound name
6-(3-iodobenzoyl)-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.93204 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.93932 163.6
[M+Na]+ 403.92126 167.9
[M-H]- 379.92476 162.6
[M+NH4]+ 398.96586 176.6
[M+K]+ 419.89520 167.9
[M+H-H2O]+ 363.92930 153.6
[M+HCOO]- 425.93024 176.9
[M+CH3COO]- 439.94589 172.2
[M+Na-2H]- 401.90671 154.9
[M]+ 380.93149 164.1
[M]- 380.93259 164.1
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

No patent data available for this compound.