CID 4524659

23866-12-8

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

C1C(=O)N(C2=CC=CC=C2O1)CCC#N

InChI

InChI=1S/C11H10N2O2/c12-6-3-7-13-9-4-1-2-5-10(9)15-8-11(13)14/h1-2,4-5H,3,7-8H2

InChIKey

CJQMJEYOWARPGD-UHFFFAOYSA-N

Compound name

3-(3-oxo-1,4-benzoxazin-4-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 202.07423 Da
Monoisotopic Mass: 0.7
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]+	203.08151	139.9
[M+Na]+	225.06345	150.3
[M-H]-	201.06695	142.5
[M+NH4]+	220.10805	155.6
[M+K]+	241.03739	146.7
[M+H-H2O]+	185.07149	126.4
[M+HCOO]-	247.07243	156.0
[M+CH3COO]-	261.08808	196.7
[M+Na-2H]-	223.04890	147.2
[M]+	202.07368	135.2
[M]-	202.07478	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe