CID 2758421

42973-55-7

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

COC1=CC(=CC(=C1O)OC)CC#N

InChI

InChI=1S/C10H11NO3/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12/h5-6,12H,3H2,1-2H3

InChIKey

UUEJSSNOWXNKAP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 193.0739 Da
Monoisotopic Mass: 1.2
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]+	194.081176	138.4
[M+Na]+	216.063118	149.5
[M-H]-	192.066624	141.3
[M+NH4]+	211.107723	156.0
[M+K]+	232.037058	147.3
[M+H-H2O]+	176.071160	126.7
[M+HCOO]-	238.072101	158.4
[M+CH3COO]-	252.087751	194.6
[M+Na-2H]-	214.048566	143.4
[M]+	193.07335142	136.9
[M]-	193.07444858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe