CID 19011

3489-59-6

Structural Information

Molecular Formula
C17H13N3O
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)C#N)C3=CC=CC=C3
InChI
InChI=1S/C17H13N3O/c1-20-15-8-7-12(10-18)9-14(15)17(19-11-16(20)21)13-5-3-2-4-6-13/h2-9H,11H2,1H3
InChIKey
PMDUNHOOULGNCQ-UHFFFAOYSA-N
Compound name
1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

49
Patents

275.10587 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.113146 164.9
[M+Na]+ 298.095088 175.3
[M-H]- 274.098594 169.3
[M+NH4]+ 293.139693 176.9
[M+K]+ 314.069028 172.0
[M+H-H2O]+ 258.103130 150.2
[M+HCOO]- 320.104071 180.2
[M+CH3COO]- 334.119721 174.4
[M+Na-2H]- 296.080536 169.1
[M]+ 275.10532142 157.5
[M]- 275.10641858 157.5
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

patents stripe