CID 216864

4-(morpholinomethyl)benzonitrile

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

C1COCCN1CC2=CC=C(C=C2)C#N

InChI

InChI=1S/C12H14N2O/c13-9-11-1-3-12(4-2-11)10-14-5-7-15-8-6-14/h1-4H,5-8,10H2

InChIKey

BCZLYNFDOJXWGN-UHFFFAOYSA-N

Compound name

4-(morpholin-4-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 85
Patents: 202.11061 Da
Monoisotopic Mass: 1.3
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]+	203.11789	142.2
[M+Na]+	225.09983	150.2
[M-H]-	201.10333	145.9
[M+NH4]+	220.14443	156.4
[M+K]+	241.07377	146.7
[M+H-H2O]+	185.10787	127.7
[M+HCOO]-	247.10881	157.7
[M+CH3COO]-	261.12446	152.7
[M+Na-2H]-	223.08528	148.1
[M]+	202.11006	134.3
[M]-	202.11116	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe