CID 55767

87896-41-1

Structural Information

Molecular Formula

C₁₁H₁₄N₂O

SMILES

CC1CC(NC2=CC=CC=C2N1)C=O

InChI

InChI=1S/C11H14N2O/c1-8-6-9(7-14)13-11-5-3-2-4-10(11)12-8/h2-5,7-9,12-13H,6H2,1H3

InChIKey

CCASDHDUGHOAHL-UHFFFAOYSA-N

Compound name

2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 190.11061 Da
Monoisotopic Mass: 2.0
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]+	191.117886	139.7
[M+Na]+	213.099828	145.7
[M-H]-	189.103334	140.0
[M+NH4]+	208.144433	155.5
[M+K]+	229.073768	145.3
[M+H-H2O]+	173.107870	133.0
[M+HCOO]-	235.108811	155.1
[M+CH3COO]-	249.124461	150.4
[M+Na-2H]-	211.085276	145.5
[M]+	190.11006142	132.4
[M]-	190.11115858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe