CID 3073963

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

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)N(C(=C2)N4CCOCC4)C5=CC=CC=C5
InChI
InChI=1S/C21H20ClN5O/c1-15-23-24-20-14-21(25-9-11-28-12-10-25)27(17-5-3-2-4-6-17)19-13-16(22)7-8-18(19)26(15)20/h2-8,13-14H,9-12H2,1H3
InChIKey
HDVCYNQMHXOOPF-UHFFFAOYSA-N
Compound name
4-(8-chloro-1-methyl-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

393.13565 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 196.1
[M+Na]+ 416.12487 206.3
[M-H]- 392.12837 202.2
[M+NH4]+ 411.16947 203.3
[M+K]+ 432.09881 202.2
[M+H-H2O]+ 376.13291 181.7
[M+HCOO]- 438.13385 203.1
[M+CH3COO]- 452.14950 204.0
[M+Na-2H]- 414.11032 197.2
[M]+ 393.13510 194.2
[M]- 393.13620 194.2
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.