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 149.1
[M+Na]+ 252.11072 157.2
[M-H]- 228.11422 150.1
[M+NH4]+ 247.15532 162.5
[M+K]+ 268.08466 156.2
[M+H-H2O]+ 212.11876 135.8
[M+HCOO]- 274.11970 161.4
[M+CH3COO]- 288.13535 202.4
[M+Na-2H]- 250.09617 152.2
[M]+ 229.12095 139.4
[M]- 229.12205 139.4
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.