CID 3071562

Brn 4825674

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3N4C(=NN=C4C2)C
InChI
InChI=1S/C18H22N6O2/c1-3-26-18(25)23-10-8-22(9-11-23)16-12-17-21-20-13(2)24(17)15-7-5-4-6-14(15)19-16/h4-7H,3,8-12H2,1-2H3
InChIKey
ZBJWQWIJEKQRFO-UHFFFAOYSA-N
Compound name
ethyl 4-(1-methyl-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

354.18042 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18770 186.2
[M+Na]+ 377.16964 197.0
[M+NH4]+ 372.21424 190.9
[M+K]+ 393.14358 194.1
[M-H]- 353.17314 186.5
[M+Na-2H]- 375.15509 189.5
[M]+ 354.17987 187.6
[M]- 354.18097 187.6
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.