CID 3046349

61984-07-4

Structural Information

Molecular Formula
C16H10ClN3O
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C#N
InChI
InChI=1S/C16H10ClN3O/c17-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19-14(9-18)16(21)20-13/h1-8,14H,(H,20,21)
InChIKey
GKYBVPVCYREJLV-UHFFFAOYSA-N
Compound name
7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.05124 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05852 168.1
[M+Na]+ 318.04046 180.0
[M-H]- 294.04396 171.2
[M+NH4]+ 313.08506 179.8
[M+K]+ 334.01440 175.0
[M+H-H2O]+ 278.04850 153.7
[M+HCOO]- 340.04944 178.7
[M+CH3COO]- 354.06509 177.1
[M+Na-2H]- 316.02591 172.1
[M]+ 295.05069 160.8
[M]- 295.05179 160.8
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.