CID 3076973

Brn 4205510

Structural Information

Molecular Formula
C20H19N5
SMILES
C1CCN(C1)C2=NC3=CC=CC=C3N4C(=NN=C4C5=CC=CC=C5)C2
InChI
InChI=1S/C20H19N5/c1-2-8-15(9-3-1)20-23-22-19-14-18(24-12-6-7-13-24)21-16-10-4-5-11-17(16)25(19)20/h1-5,8-11H,6-7,12-14H2
InChIKey
YVIPBKRUZNHNRC-UHFFFAOYSA-N
Compound name
1-phenyl-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.16403 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17131 180.6
[M+Na]+ 352.15325 189.2
[M-H]- 328.15675 187.3
[M+NH4]+ 347.19785 192.2
[M+K]+ 368.12719 184.3
[M+H-H2O]+ 312.16129 167.8
[M+HCOO]- 374.16223 195.5
[M+CH3COO]- 388.17788 189.6
[M+Na-2H]- 350.13870 181.8
[M]+ 329.16348 176.3
[M]- 329.16458 176.3
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.