CID 89231

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

Structural Information

Molecular Formula
C9H12O4
SMILES
C1=CC=C(C(=C1)O)OCC(CO)O
InChI
InChI=1S/C9H12O4/c10-5-7(11)6-13-9-4-2-1-3-8(9)12/h1-4,7,10-12H,5-6H2
InChIKey
YFTRBASNPFHPAJ-UHFFFAOYSA-N
Compound name
3-(2-hydroxyphenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

20
Patents

184.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 137.9
[M+Na]+ 207.062778 144.4
[M-H]- 183.066284 137.6
[M+NH4]+ 202.107383 155.6
[M+K]+ 223.036718 142.5
[M+H-H2O]+ 167.070820 132.5
[M+HCOO]- 229.071761 157.8
[M+CH3COO]- 243.087411 173.8
[M+Na-2H]- 205.048226 142.6
[M]+ 184.07301142 137.7
[M]- 184.07410858 137.7
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