CID 59833

104310-02-3

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC1CN(C2=CC=CC=C2NC1=O)C=O

InChI

InChI=1S/C11H12N2O2/c1-8-6-13(7-14)10-5-3-2-4-9(10)12-11(8)15/h2-5,7-8H,6H2,1H3,(H,12,15)

InChIKey

FKIQEBMKCDEDBS-UHFFFAOYSA-N

Compound name

3-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.08987 Da
Monoisotopic Mass: 0.8
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]+	205.097146	140.7
[M+Na]+	227.079088	148.2
[M-H]-	203.082594	142.7
[M+NH4]+	222.123693	156.8
[M+K]+	243.053028	148.8
[M+H-H2O]+	187.087130	134.0
[M+HCOO]-	249.088071	157.9
[M+CH3COO]-	263.103721	185.7
[M+Na-2H]-	225.064536	146.3
[M]+	204.08932142	136.2
[M]-	204.09041858	136.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.