CID 3073966

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

Structural Information

Molecular Formula
C27H25ClN6
SMILES
CN1CCN(CC1)C2=CC3=NN=C(N3C4=C(N2C5=CC=CC=C5)C=C(C=C4)Cl)C6=CC=CC=C6
InChI
InChI=1S/C27H25ClN6/c1-31-14-16-32(17-15-31)26-19-25-29-30-27(20-8-4-2-5-9-20)34(25)23-13-12-21(28)18-24(23)33(26)22-10-6-3-7-11-22/h2-13,18-19H,14-17H2,1H3
InChIKey
NIPMNJWULPSMPJ-UHFFFAOYSA-N
Compound name
8-chloro-5-(4-methylpiperazin-1-yl)-1,6-diphenyl-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.18292 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.19020 219.7
[M+Na]+ 491.17214 229.5
[M-H]- 467.17564 226.5
[M+NH4]+ 486.21674 223.5
[M+K]+ 507.14608 221.9
[M+H-H2O]+ 451.18018 202.4
[M+HCOO]- 513.18112 225.1
[M+CH3COO]- 527.19677 225.2
[M+Na-2H]- 489.15759 218.7
[M]+ 468.18237 216.1
[M]- 468.18347 216.1
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.