CID 380443

Nsc665966

Structural Information

Molecular Formula
C17H25IO3
SMILES
C1=CC(=CC=C1OCCCCCCCCCCC(=O)O)I
InChI
InChI=1S/C17H25IO3/c18-15-10-12-16(13-11-15)21-14-8-6-4-2-1-3-5-7-9-17(19)20/h10-13H,1-9,14H2,(H,19,20)
InChIKey
WWYURIBMRGOHSH-UHFFFAOYSA-N
Compound name
11-(4-iodophenoxy)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

404.08484 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09212 189.0
[M+Na]+ 427.07406 185.9
[M-H]- 403.07756 182.7
[M+NH4]+ 422.11866 198.6
[M+K]+ 443.04800 188.1
[M+H-H2O]+ 387.08210 177.7
[M+HCOO]- 449.08304 203.6
[M+CH3COO]- 463.09869 209.9
[M+Na-2H]- 425.05951 177.2
[M]+ 404.08429 190.2
[M]- 404.08539 190.2
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