CID 19349398

120511-88-8

Structural Information

Molecular Formula

C₁₅H₁₈N₂O

SMILES

CC(C)(C#N)C1=CC(=CC(=C1)CO)C(C)(C)C#N

InChI

InChI=1S/C15H18N2O/c1-14(2,9-16)12-5-11(8-18)6-13(7-12)15(3,4)10-17/h5-7,18H,8H2,1-4H3

InChIKey

PLEAQICJSGOGID-UHFFFAOYSA-N

Compound name

2-[3-(2-cyanopropan-2-yl)-5-(hydroxymethyl)phenyl]-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 242.1419 Da
Monoisotopic Mass: 2.2
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]+	243.149176	173.9
[M+Na]+	265.131118	182.9
[M-H]-	241.134624	176.8
[M+NH4]+	260.175723	185.2
[M+K]+	281.105058	179.5
[M+H-H2O]+	225.139160	159.5
[M+HCOO]-	287.140101	183.0
[M+CH3COO]-	301.155751	222.6
[M+Na-2H]-	263.116566	174.7
[M]+	242.14135142	166.3
[M]-	242.14244858	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe