CID 361634

Nsc624850

Structural Information

Molecular Formula
C13H10IO2
SMILES
C1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H9IO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H/p+1
InChIKey
ZHWMVECRPIAUTE-UHFFFAOYSA-O
Compound name
(4-carboxyphenyl)-phenyliodanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

324.97256 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.97984 161.8
[M+Na]+ 347.96178 161.5
[M-H]- 323.96528 159.9
[M+NH4]+ 343.00638 173.8
[M+K]+ 363.93572 158.4
[M+H-H2O]+ 307.96982 153.6
[M+HCOO]- 369.97076 178.6
[M+CH3COO]- 383.98641 186.4
[M+Na-2H]- 345.94723 156.9
[M]+ 324.97201 156.6
[M]- 324.97311 156.6
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