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]+ 230.128776 149.1
[M+Na]+ 252.110718 157.2
[M-H]- 228.114224 150.1
[M+NH4]+ 247.155323 162.5
[M+K]+ 268.084658 156.2
[M+H-H2O]+ 212.118760 135.8
[M+HCOO]- 274.119701 161.4
[M+CH3COO]- 288.135351 202.4
[M+Na-2H]- 250.096166 152.2
[M]+ 229.12095142 139.4
[M]- 229.12204858 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.