CID 161566

27391-18-0

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

COC1=C(C=CC(=C1)CC(CO)O)O

InChI

InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3

InChIKey

QGFJORGLNPWXMK-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 198.0892 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	199.096476	142.1
[M+Na]+	221.078418	149.1
[M-H]-	197.081924	142.0
[M+NH4]+	216.123023	159.6
[M+K]+	237.052358	147.0
[M+H-H2O]+	181.086460	136.8
[M+HCOO]-	243.087401	161.6
[M+CH3COO]-	257.103051	178.1
[M+Na-2H]-	219.063866	145.6
[M]+	198.08865142	142.6
[M]-	198.08974858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe