CID 70862

4-(4-hydroxyphenoxy)-3,5-diiodophenylacetic acid

Structural Information

Molecular Formula
C14H10I2O4
SMILES
C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(=O)O)I
InChI
InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)
InChIKey
KKJBNMLZBHFYAE-UHFFFAOYSA-N
Compound name
2-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

40
Patents

495.86685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.87413 183.4
[M+Na]+ 518.85607 176.5
[M-H]- 494.85957 175.2
[M+NH4]+ 513.90067 187.6
[M+K]+ 534.83001 184.9
[M+H-H2O]+ 478.86411 170.0
[M+HCOO]- 540.86505 192.2
[M+CH3COO]- 554.88070 215.4
[M+Na-2H]- 516.84152 167.3
[M]+ 495.86630 179.1
[M]- 495.86740 179.1
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