CID 66834609

2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C12H15IO2
SMILES
CCC1=C(C=C(C=C1)C(C)(C)C(=O)O)I
InChI
InChI=1S/C12H15IO2/c1-4-8-5-6-9(7-10(8)13)12(2,3)11(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKey
RUVGXZCQYVEAKQ-UHFFFAOYSA-N
Compound name
2-(4-ethyl-3-iodophenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

318.0117 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01898 158.6
[M+Na]+ 341.00092 159.1
[M-H]- 317.00442 154.2
[M+NH4]+ 336.04552 172.2
[M+K]+ 356.97486 162.6
[M+H-H2O]+ 301.00896 149.8
[M+HCOO]- 363.00990 173.4
[M+CH3COO]- 377.02555 195.4
[M+Na-2H]- 338.98637 150.1
[M]+ 318.01115 156.9
[M]- 318.01225 156.9
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