CID 3041416

54028-94-3

Structural Information

Molecular Formula
C16H14N4
SMILES
C1CNC2=CC=CC=C2N3C1=NN=C3C4=CC=CC=C4
InChI
InChI=1S/C16H14N4/c1-2-6-12(7-3-1)16-19-18-15-10-11-17-13-8-4-5-9-14(13)20(15)16/h1-9,17H,10-11H2
InChIKey
MTDDFOLAUQMXBH-UHFFFAOYSA-N
Compound name
1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

262.12186 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12914 161.6
[M+Na]+ 285.11108 174.9
[M+NH4]+ 280.15568 169.4
[M+K]+ 301.08502 169.8
[M-H]- 261.11458 164.5
[M+Na-2H]- 283.09653 169.1
[M]+ 262.12131 164.4
[M]- 262.12241 164.4
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

patents stripe