CID 3073965

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

Structural Information

Molecular Formula
C26H22ClN5O
SMILES
C1COCCN1C2=CC3=NN=C(N3C4=C(N2C5=CC=CC=C5)C=C(C=C4)Cl)C6=CC=CC=C6
InChI
InChI=1S/C26H22ClN5O/c27-20-11-12-22-23(17-20)31(21-9-5-2-6-10-21)25(30-13-15-33-16-14-30)18-24-28-29-26(32(22)24)19-7-3-1-4-8-19/h1-12,17-18H,13-16H2
InChIKey
PLYYLRPGKRBIJX-UHFFFAOYSA-N
Compound name
4-(8-chloro-1,6-diphenyl-[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

455.15128 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15856 213.1
[M+Na]+ 478.14050 222.4
[M-H]- 454.14400 221.5
[M+NH4]+ 473.18510 217.2
[M+K]+ 494.11444 217.0
[M+H-H2O]+ 438.14854 197.3
[M+HCOO]- 500.14948 219.4
[M+CH3COO]- 514.16513 219.5
[M+Na-2H]- 476.12595 213.4
[M]+ 455.15073 210.2
[M]- 455.15183 210.2
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.