CID 392251

1-(2-phenylethynyl)-1,2-benziodoxol-3(1h)-one

Structural Information

Molecular Formula
C15H9IO2
SMILES
C1=CC=C(C=C1)C#CI2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C15H9IO2/c17-15-13-8-4-5-9-14(13)16(18-15)11-10-12-6-2-1-3-7-12/h1-9H
InChIKey
XOIXSZAJFLMMOS-UHFFFAOYSA-N
Compound name
1-(2-phenylethynyl)-1lambda3,2-benziodoxol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.96472 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.97200 161.3
[M+Na]+ 370.95394 167.0
[M-H]- 346.95744 160.2
[M+NH4]+ 365.99854 173.7
[M+K]+ 386.92788 164.6
[M+H-H2O]+ 330.96198 145.8
[M+HCOO]- 392.96292 173.8
[M+CH3COO]- 406.97857 168.8
[M+Na-2H]- 368.93939 155.1
[M]+ 347.96417 153.9
[M]- 347.96527 153.9
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.