CID 3021771

91134-18-8

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

COC1=CC(=CC(=C1OC)OC)C(C#N)O

InChI

InChI=1S/C11H13NO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5,8,13H,1-3H3

InChIKey

OXSJBPBUDGORCM-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(3,4,5-trimethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.08446 Da
Monoisotopic Mass: 0.6
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]+	224.091736	145.6
[M+Na]+	246.073678	155.8
[M-H]-	222.077184	148.3
[M+NH4]+	241.118283	161.9
[M+K]+	262.047618	154.5
[M+H-H2O]+	206.081720	133.5
[M+HCOO]-	268.082661	164.5
[M+CH3COO]-	282.098311	200.0
[M+Na-2H]-	244.059126	149.0
[M]+	223.08391142	145.1
[M]-	223.08500858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe