CID 131520948

Schembl20247420

Structural Information

Molecular Formula

C₁₂H₁₃BrN₂O

SMILES

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

InChI

InChI=1S/C12H13BrN2O/c13-12-2-1-10(7-11(12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2

InChIKey

CIFSHVKGUBPAPN-UHFFFAOYSA-N

Compound name

2-bromo-5-(morpholin-4-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 280.02112 Da
Monoisotopic Mass: 1.8
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]+	281.02840	149.7
[M+Na]+	303.01034	161.4
[M-H]-	279.01384	154.9
[M+NH4]+	298.05494	164.9
[M+K]+	318.98428	149.9
[M+H-H2O]+	263.01838	141.5
[M+HCOO]-	325.01932	165.4
[M+CH3COO]-	339.03497	161.7
[M+Na-2H]-	300.99579	155.9
[M]+	280.02057	159.4
[M]-	280.02167	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe