CID 291072

Nsc155595

Structural Information

Molecular Formula
C16H14ClN3
SMILES
C1C(NC2=C(C=C(C=C2)Cl)NC1C3=CC=CC=C3)C#N
InChI
InChI=1S/C16H14ClN3/c17-12-6-7-14-16(8-12)20-15(9-13(10-18)19-14)11-4-2-1-3-5-11/h1-8,13,15,19-20H,9H2
InChIKey
JUEAFDHIWLJVJJ-UHFFFAOYSA-N
Compound name
7-chloro-4-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

283.08762 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09490 166.1
[M+Na]+ 306.07684 176.0
[M-H]- 282.08034 167.5
[M+NH4]+ 301.12144 177.5
[M+K]+ 322.05078 170.0
[M+H-H2O]+ 266.08488 152.0
[M+HCOO]- 328.08582 174.0
[M+CH3COO]- 342.10147 174.0
[M+Na-2H]- 304.06229 169.6
[M]+ 283.08707 155.2
[M]- 283.08817 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.