CID 198621

4-(4-hydroxy-3-isopropylphenoxy)-3,5-diiodophenylacetic acid

Structural Information

Molecular Formula
C17H16I2O4
SMILES
CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2I)CC(=O)O)I)O
InChI
InChI=1S/C17H16I2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
InChIKey
KSZBMSJSJFZGRF-UHFFFAOYSA-N
Compound name
2-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

537.9138 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.92108 193.5
[M+Na]+ 560.90302 186.0
[M-H]- 536.90652 185.3
[M+NH4]+ 555.94762 196.5
[M+K]+ 576.87696 194.5
[M+H-H2O]+ 520.91106 180.0
[M+HCOO]- 582.91200 200.7
[M+CH3COO]- 596.92765 224.2
[M+Na-2H]- 558.88847 174.7
[M]+ 537.91325 189.9
[M]- 537.91435 189.9
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