CID 115629

63991-95-7

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CC1=CC=CC=C1OCC(C(C)O)O

InChI

InChI=1S/C11H16O3/c1-8-5-3-4-6-11(8)14-7-10(13)9(2)12/h3-6,9-10,12-13H,7H2,1-2H3

InChIKey

IPOLRLFQPJCFET-UHFFFAOYSA-N

Compound name

1-(2-methylphenoxy)butane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.10994 Da
Monoisotopic Mass: 1.8
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]+	197.11722	144.0
[M+Na]+	219.09916	150.0
[M-H]-	195.10266	144.8
[M+NH4]+	214.14376	162.0
[M+K]+	235.07310	148.4
[M+H-H2O]+	179.10720	138.4
[M+HCOO]-	241.10814	163.5
[M+CH3COO]-	255.12379	181.1
[M+Na-2H]-	217.08461	146.9
[M]+	196.10939	144.3
[M]-	196.11049	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe