CID 42721

(4-iodophenoxy)acetic acid 3,3,5-trimethylcyclohexyl ester

Structural Information

Molecular Formula
C17H23IO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)I
InChI
InChI=1S/C17H23IO3/c1-12-8-15(10-17(2,3)9-12)21-16(19)11-20-14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3
InChIKey
CVIQLNOOKKITGF-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-iodophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.06918 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07646 178.3
[M+Na]+ 425.05840 176.7
[M-H]- 401.06190 176.9
[M+NH4]+ 420.10300 190.7
[M+K]+ 441.03234 180.4
[M+H-H2O]+ 385.06644 167.6
[M+HCOO]- 447.06738 191.8
[M+CH3COO]- 461.08303 210.5
[M+Na-2H]- 423.04385 167.4
[M]+ 402.06863 175.8
[M]- 402.06973 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.