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 170.2
[M+Na]+ 314.12640 178.1
[M-H]- 290.12990 173.0
[M+NH4]+ 309.17100 180.9
[M+K]+ 330.10034 174.5
[M+H-H2O]+ 274.13444 155.6
[M+HCOO]- 336.13538 182.1
[M+CH3COO]- 350.15103 178.0
[M+Na-2H]- 312.11185 172.5
[M]+ 291.13663 159.6
[M]- 291.13773 159.6
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.