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: 39462
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]+	199.096476	141.9
[M+Na]+	221.078418	148.5
[M-H]-	197.081924	142.9
[M+NH4]+	216.123023	159.9
[M+K]+	237.052358	147.2
[M+H-H2O]+	181.086460	136.2
[M+HCOO]-	243.087401	163.0
[M+CH3COO]-	257.103051	179.3
[M+Na-2H]-	219.063866	146.7
[M]+	198.08865142	144.0
[M]-	198.08974858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe