CID 3076972

133118-25-9

Structural Information

Molecular Formula
C20H21N5
SMILES
CCN(CC)C1=NC2=CC=CC=C2N3C(=NN=C3C4=CC=CC=C4)C1
InChI
InChI=1S/C20H21N5/c1-3-24(4-2)18-14-19-22-23-20(15-10-6-5-7-11-15)25(19)17-13-9-8-12-16(17)21-18/h5-13H,3-4,14H2,1-2H3
InChIKey
GYOSOHLMYLAMFB-UHFFFAOYSA-N
Compound name
N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18698 181.6
[M+Na]+ 354.16892 190.2
[M-H]- 330.17242 187.9
[M+NH4]+ 349.21352 193.8
[M+K]+ 370.14286 187.7
[M+H-H2O]+ 314.17696 170.0
[M+HCOO]- 376.17790 200.1
[M+CH3COO]- 390.19355 191.5
[M+Na-2H]- 352.15437 186.7
[M]+ 331.17915 181.7
[M]- 331.18025 181.7
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.