CID 16205731

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

Structural Information

Molecular Formula
C18H17N3O
SMILES
CC1CC(NC2=CC=CC=C2N1C(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C18H17N3O/c1-13-11-15(12-19)20-16-9-5-6-10-17(16)21(13)18(22)14-7-3-2-4-8-14/h2-10,13,15,20H,11H2,1H3
InChIKey
BVPSVXZTAPOMAY-UHFFFAOYSA-N
Compound name
5-benzoyl-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

291.13718 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14446 173.3
[M+Na]+ 314.12640 184.5
[M+NH4]+ 309.17100 176.9
[M+K]+ 330.10034 175.5
[M-H]- 290.12990 169.3
[M+Na-2H]- 312.11185 176.7
[M]+ 291.13663 173.0
[M]- 291.13773 173.0
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.