CID 7537522

4-(3-isocyanatobenzyl)morpholine

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C12H14N2O2/c15-10-13-12-3-1-2-11(8-12)9-14-4-6-16-7-5-14/h1-3,8H,4-7,9H2

InChIKey

XJXYHQOMLIRLFC-UHFFFAOYSA-N

Compound name

4-[(3-isocyanatophenyl)methyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 218.10553 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]+	219.112806	147.9
[M+Na]+	241.094748	153.4
[M-H]-	217.098254	154.4
[M+NH4]+	236.139353	163.5
[M+K]+	257.068688	152.1
[M+H-H2O]+	201.102790	139.2
[M+HCOO]-	263.103731	169.8
[M+CH3COO]-	277.119381	190.0
[M+Na-2H]-	239.080196	155.0
[M]+	218.10498142	146.0
[M]-	218.10607858	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe