CID 816730

5731-12-4

Structural Information

Molecular Formula
C13H9IO2
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)I)C(=O)O
InChI
InChI=1S/C13H9IO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
InChIKey
YQOGNSIRIUEMTE-UHFFFAOYSA-N
Compound name
4-(4-iodophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

323.96472 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.97200 155.9
[M+Na]+ 346.95394 156.8
[M-H]- 322.95744 154.2
[M+NH4]+ 341.99854 168.6
[M+K]+ 362.92788 158.9
[M+H-H2O]+ 306.96198 145.4
[M+HCOO]- 368.96292 173.2
[M+CH3COO]- 382.97857 193.9
[M+Na-2H]- 344.93939 148.8
[M]+ 323.96417 152.4
[M]- 323.96527 152.4
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