CID 4524694

351003-19-5

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

CC1=CC2=C(C=C1)OCC(=O)N2CCC#N

InChI

InChI=1S/C12H12N2O2/c1-9-3-4-11-10(7-9)14(6-2-5-13)12(15)8-16-11/h3-4,7H,2,6,8H2,1H3

InChIKey

SZEGFLHUNYLAOJ-UHFFFAOYSA-N

Compound name

3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 216.08987 Da
Monoisotopic Mass: 1.1
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]+	217.097146	144.0
[M+Na]+	239.079088	154.8
[M-H]-	215.082594	146.9
[M+NH4]+	234.123693	159.5
[M+K]+	255.053028	151.1
[M+H-H2O]+	199.087130	130.6
[M+HCOO]-	261.088071	159.8
[M+CH3COO]-	275.103721	200.4
[M+Na-2H]-	237.064536	150.3
[M]+	216.08932142	140.0
[M]-	216.09041858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe