CID 38065

38555-07-6

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CC(C)NCC(COC1=CC=CC=C1C#N)O

InChI

InChI=1S/C13H18N2O2/c1-10(2)15-8-12(16)9-17-13-6-4-3-5-11(13)7-14/h3-6,10,12,15-16H,8-9H2,1-2H3

InChIKey

YTTFGUYTPJYRBQ-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 234.13683 Da
Monoisotopic Mass: 1.7
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]+	235.14411	156.7
[M+Na]+	257.12605	163.5
[M-H]-	233.12955	158.1
[M+NH4]+	252.17065	171.6
[M+K]+	273.09999	160.9
[M+H-H2O]+	217.13409	143.6
[M+HCOO]-	279.13503	174.4
[M+CH3COO]-	293.15068	204.8
[M+Na-2H]-	255.11150	158.9
[M]+	234.13628	152.0
[M]-	234.13738	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe