CID 98049

3-(2-ethylphenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C11H16O3
SMILES
CCC1=CC=CC=C1OCC(CO)O
InChI
InChI=1S/C11H16O3/c1-2-9-5-3-4-6-11(9)14-8-10(13)7-12/h3-6,10,12-13H,2,7-8H2,1H3
InChIKey
KLIWBPMQXVJEAN-UHFFFAOYSA-N
Compound name
3-(2-ethylphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9
Patents

196.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 143.8
[M+Na]+ 219.09916 150.0
[M-H]- 195.10266 144.5
[M+NH4]+ 214.14376 161.9
[M+K]+ 235.07310 147.9
[M+H-H2O]+ 179.10720 138.1
[M+HCOO]- 241.10814 164.3
[M+CH3COO]- 255.12379 180.2
[M+Na-2H]- 217.08461 147.9
[M]+ 196.10939 144.7
[M]- 196.11049 144.7
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