CID 2814296

Maybridge3_002755

Structural Information

Molecular Formula

C₁₂H₁₇N₃O

SMILES

C1COCCN1CC2=CC=CN2CCC#N

InChI

InChI=1S/C12H17N3O/c13-4-2-6-15-5-1-3-12(15)11-14-7-9-16-10-8-14/h1,3,5H,2,6-11H2

InChIKey

JXPHFRIWQQNRLV-UHFFFAOYSA-N

Compound name

3-[2-(morpholin-4-ylmethyl)pyrrol-1-yl]propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 219.13716 Da
Monoisotopic Mass: -0.2
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]+	220.144436	144.5
[M+Na]+	242.126378	152.0
[M-H]-	218.129884	146.5
[M+NH4]+	237.170983	158.3
[M+K]+	258.100318	148.9
[M+H-H2O]+	202.134420	128.9
[M+HCOO]-	264.135361	159.3
[M+CH3COO]-	278.151011	198.3
[M+Na-2H]-	240.111826	148.1
[M]+	219.13661142	137.6
[M]-	219.13770858	137.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.