CID 575843

Ethyl 3-hydroxydodecanoate

Structural Information

Molecular Formula
C14H28O3
SMILES
CCCCCCCCCC(CC(=O)OCC)O
InChI
InChI=1S/C14H28O3/c1-3-5-6-7-8-9-10-11-13(15)12-14(16)17-4-2/h13,15H,3-12H2,1-2H3
InChIKey
CQLRIUYMQWJYSR-UHFFFAOYSA-N
Compound name
ethyl 3-hydroxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

244.20384 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.21112 165.0
[M+Na]+ 267.19306 168.3
[M-H]- 243.19656 162.5
[M+NH4]+ 262.23766 181.8
[M+K]+ 283.16700 166.8
[M+H-H2O]+ 227.20110 159.1
[M+HCOO]- 289.20204 183.6
[M+CH3COO]- 303.21769 194.6
[M+Na-2H]- 265.17851 164.7
[M]+ 244.20329 169.6
[M]- 244.20439 169.6
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