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]+ 276.11315 164.9
[M+Na]+ 298.09509 175.3
[M-H]- 274.09859 169.3
[M+NH4]+ 293.13969 176.9
[M+K]+ 314.06903 172.0
[M+H-H2O]+ 258.10313 150.2
[M+HCOO]- 320.10407 180.2
[M+CH3COO]- 334.11972 174.4
[M+Na-2H]- 296.08054 169.1
[M]+ 275.10532 157.5
[M]- 275.10642 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.