CID 16205729

5-acetyl-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile

Structural Information

Molecular Formula
C13H15N3O
SMILES
CC1CC(NC2=CC=CC=C2N1C(=O)C)C#N
InChI
InChI=1S/C13H15N3O/c1-9-7-11(8-14)15-12-5-3-4-6-13(12)16(9)10(2)17/h3-6,9,11,15H,7H2,1-2H3
InChIKey
AYAOYOVBMOFNPL-UHFFFAOYSA-N
Compound name
5-acetyl-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.1215 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.12878 153.2
[M+Na]+ 252.11072 162.9
[M+NH4]+ 247.15532 156.6
[M+K]+ 268.08466 155.6
[M-H]- 228.11422 147.0
[M+Na-2H]- 250.09617 154.8
[M]+ 229.12095 152.0
[M]- 229.12205 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.