CID 135463982

Brn 4818135

Structural Information

Molecular Formula
C18H17N5
SMILES
CCN=C1CC2=NN=C(N2C3=CC=CC=C3N1)C4=CC=CC=C4
InChI
InChI=1S/C18H17N5/c1-2-19-16-12-17-21-22-18(13-8-4-3-5-9-13)23(17)15-11-7-6-10-14(15)20-16/h3-11H,2,12H2,1H3,(H,19,20)
InChIKey
QFAHJHJVAUEVSW-UHFFFAOYSA-N
Compound name
N-ethyl-1-phenyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15568 173.9
[M+Na]+ 326.13762 182.5
[M-H]- 302.14112 178.8
[M+NH4]+ 321.18222 186.4
[M+K]+ 342.11156 178.8
[M+H-H2O]+ 286.14566 162.6
[M+HCOO]- 348.14660 191.4
[M+CH3COO]- 362.16225 183.6
[M+Na-2H]- 324.12307 179.6
[M]+ 303.14785 170.3
[M]- 303.14895 170.3
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.