CID 3071560

Brn 4824110

Structural Information

Molecular Formula
C17H20N6O2
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3N4C=NN=C4C2
InChI
InChI=1S/C17H20N6O2/c1-2-25-17(24)22-9-7-21(8-10-22)15-11-16-20-18-12-23(16)14-6-4-3-5-13(14)19-15/h3-6,12H,2,7-11H2,1H3
InChIKey
JSWZGHSDDBOPGX-UHFFFAOYSA-N
Compound name
ethyl 4-(4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16476 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17204 182.0
[M+Na]+ 363.15398 189.5
[M-H]- 339.15748 183.9
[M+NH4]+ 358.19858 190.3
[M+K]+ 379.12792 187.4
[M+H-H2O]+ 323.16202 168.2
[M+HCOO]- 385.16296 192.7
[M+CH3COO]- 399.17861 189.6
[M+Na-2H]- 361.13943 184.3
[M]+ 340.16421 178.7
[M]- 340.16531 178.7
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.