CID 3037234

Ethyl 10-(2-iodophenyl)undecanoate

Structural Information

Molecular Formula
C19H29IO2
SMILES
CCOC(=O)CCCCCCCCC(C)C1=CC=CC=C1I
InChI
InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChIKey
IWRUDYQZPTVTPA-UHFFFAOYSA-N
Compound name
ethyl 10-(2-iodophenyl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

919
Patents

416.12122 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.128496 192.9
[M+Na]+ 439.110438 189.5
[M-H]- 415.113944 187.8
[M+NH4]+ 434.155043 202.9
[M+K]+ 455.084378 192.0
[M+H-H2O]+ 399.118480 181.5
[M+HCOO]- 461.119421 207.2
[M+CH3COO]- 475.135071 216.3
[M+Na-2H]- 437.095886 179.6
[M]+ 416.12067142 194.7
[M]- 416.12176858 194.7
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