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 187.3
[M+Na]+ 377.16964 195.3
[M-H]- 353.17314 189.4
[M+NH4]+ 372.21424 195.4
[M+K]+ 393.14358 193.0
[M+H-H2O]+ 337.17768 173.7
[M+HCOO]- 399.17862 197.7
[M+CH3COO]- 413.19427 194.8
[M+Na-2H]- 375.15509 188.4
[M]+ 354.17987 184.7
[M]- 354.18097 184.7
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.