CID 16205732

5-(p-chlorobenzoyl)-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile

Structural Information

Molecular Formula
C18H16ClN3O
SMILES
CC1CC(NC2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)Cl)C#N
InChI
InChI=1S/C18H16ClN3O/c1-12-10-15(11-20)21-16-4-2-3-5-17(16)22(12)18(23)13-6-8-14(19)9-7-13/h2-9,12,15,21H,10H2,1H3
InChIKey
SFQSWWOSPIMZDV-UHFFFAOYSA-N
Compound name
5-(4-chlorobenzoyl)-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

325.09818 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10546 175.6
[M+Na]+ 348.08740 185.7
[M-H]- 324.09090 178.4
[M+NH4]+ 343.13200 186.3
[M+K]+ 364.06134 180.9
[M+H-H2O]+ 308.09544 161.1
[M+HCOO]- 370.09638 183.7
[M+CH3COO]- 384.11203 183.5
[M+Na-2H]- 346.07285 177.0
[M]+ 325.09763 167.2
[M]- 325.09873 167.2
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.