CID 3073961

6h-(1,2,4)triazolo(4,3-a)(1,5)benzodiazepine, 8-chloro-5-(4-morpholinyl)-6-phenyl-

Structural Information

Molecular Formula
C20H18ClN5O
SMILES
C1COCCN1C2=CC3=NN=CN3C4=C(N2C5=CC=CC=C5)C=C(C=C4)Cl
InChI
InChI=1S/C20H18ClN5O/c21-15-6-7-17-18(12-15)26(16-4-2-1-3-5-16)20(24-8-10-27-11-9-24)13-19-23-22-14-25(17)19/h1-7,12-14H,8-11H2
InChIKey
QYASTOGXBCCVSC-UHFFFAOYSA-N
Compound name
4-(8-chloro-6-phenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-yl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.12 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.12728 190.4
[M+Na]+ 402.10922 200.2
[M-H]- 378.11272 196.3
[M+NH4]+ 397.15382 197.9
[M+K]+ 418.08316 196.2
[M+H-H2O]+ 362.11726 175.9
[M+HCOO]- 424.11820 197.8
[M+CH3COO]- 438.13385 198.4
[M+Na-2H]- 400.09467 192.8
[M]+ 379.11945 187.8
[M]- 379.12055 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.