CID 1032818

4h-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-chlorophenyl)-1-((4-methyl-1-piperazinyl)methyl)-, (e)-2-butenedioate (2:3)

Structural Information

Molecular Formula
C22H22Cl2N6
SMILES
CN1CCN(CC1)CC2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5Cl
InChI
InChI=1S/C22H22Cl2N6/c1-28-8-10-29(11-9-28)14-21-27-26-20-13-25-22(16-4-2-3-5-18(16)24)17-12-15(23)6-7-19(17)30(20)21/h2-7,12H,8-11,13-14H2,1H3
InChIKey
VMYJKZHHFBLLOR-UHFFFAOYSA-N
Compound name
8-chloro-6-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

440.1283 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13558 205.4
[M+Na]+ 463.11752 216.9
[M-H]- 439.12102 208.7
[M+NH4]+ 458.16212 211.6
[M+K]+ 479.09146 210.6
[M+H-H2O]+ 423.12556 188.6
[M+HCOO]- 485.12650 206.8
[M+CH3COO]- 499.14215 211.8
[M+Na-2H]- 461.10297 204.6
[M]+ 440.12775 203.8
[M]- 440.12885 203.8
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

patents stripe