CID 777866

Brn 5530199

Structural Information

Molecular Formula

C₁₂H₁₄N₂O

SMILES

C=CCN1C(=O)CCNC2=CC=CC=C21

InChI

InChI=1S/C12H14N2O/c1-2-9-14-11-6-4-3-5-10(11)13-8-7-12(14)15/h2-6,13H,1,7-9H2

InChIKey

IBOMJXSXFSLPAB-UHFFFAOYSA-N

Compound name

5-prop-2-enyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 202.11061 Da
Monoisotopic Mass: 1.6
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]+	203.117886	142.2
[M+Na]+	225.099828	148.5
[M-H]-	201.103334	143.6
[M+NH4]+	220.144433	158.1
[M+K]+	241.073768	148.1
[M+H-H2O]+	185.107870	135.2
[M+HCOO]-	247.108811	158.9
[M+CH3COO]-	261.124461	153.2
[M+Na-2H]-	223.085276	148.0
[M]+	202.11006142	136.3
[M]-	202.11115858	136.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.