CID 3516

Guaifenesin

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

COC1=CC=CC=C1OCC(CO)O

InChI

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

InChIKey

HSRJKNPTNIJEKV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 740
References: 39308
Patents: 198.0892 Da
Monoisotopic Mass: 1.4
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]+	199.09648	141.9
[M+Na]+	221.07842	148.5
[M-H]-	197.08192	142.9
[M+NH4]+	216.12302	159.9
[M+K]+	237.05236	147.2
[M+H-H2O]+	181.08646	136.2
[M+HCOO]-	243.08740	163.0
[M+CH3COO]-	257.10305	179.3
[M+Na-2H]-	219.06387	146.7
[M]+	198.08865	144.0
[M]-	198.08975	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.