CID 3071567

Brn 4828939

Structural Information

Molecular Formula
C23H24N6O2
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3N4C(=NN=C4C5=CC=CC=C5)C2
InChI
InChI=1S/C23H24N6O2/c1-2-31-23(30)28-14-12-27(13-15-28)20-16-21-25-26-22(17-8-4-3-5-9-17)29(21)19-11-7-6-10-18(19)24-20/h3-11H,2,12-16H2,1H3
InChIKey
SAFGFUBGKLXAJW-UHFFFAOYSA-N
Compound name
ethyl 4-(1-phenyl-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

416.19608 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20336 204.3
[M+Na]+ 439.18530 211.3
[M-H]- 415.18880 208.9
[M+NH4]+ 434.22990 209.2
[M+K]+ 455.15924 207.4
[M+H-H2O]+ 399.19334 189.3
[M+HCOO]- 461.19428 214.0
[M+CH3COO]- 475.20993 210.4
[M+Na-2H]- 437.17075 204.8
[M]+ 416.19553 200.5
[M]- 416.19663 200.5
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.