CID 13186849

3-(4-(2-methoxyethyl)phenoxy)propane-1,2-diol

Structural Information

Molecular Formula
C12H18O4
SMILES
COCCC1=CC=C(C=C1)OCC(CO)O
InChI
InChI=1S/C12H18O4/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,13-14H,6-9H2,1H3
InChIKey
MELFVOGWPJFQBB-UHFFFAOYSA-N
Compound name
3-[4-(2-methoxyethyl)phenoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

21
Patents

226.12051 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 151.2
[M+Na]+ 249.10973 156.9
[M-H]- 225.11323 151.7
[M+NH4]+ 244.15433 168.0
[M+K]+ 265.08367 155.1
[M+H-H2O]+ 209.11777 145.0
[M+HCOO]- 271.11871 171.6
[M+CH3COO]- 285.13436 185.3
[M+Na-2H]- 247.09518 154.8
[M]+ 226.11996 153.9
[M]- 226.12106 153.9
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