CID 13154313

88701-68-2

Structural Information

Molecular Formula
C23H25ClN6O
SMILES
COCCN1CCN(CC1)C2=NN=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5
InChI
InChI=1S/C23H25ClN6O/c1-31-14-13-28-9-11-29(12-10-28)23-27-26-21-16-25-22(17-5-3-2-4-6-17)19-15-18(24)7-8-20(19)30(21)23/h2-8,15H,9-14,16H2,1H3
InChIKey
DXPPQIPAQFQVJS-UHFFFAOYSA-N
Compound name
8-chloro-1-[4-(2-methoxyethyl)piperazin-1-yl]-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.17783 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18511 207.5
[M+Na]+ 459.16705 216.6
[M-H]- 435.17055 211.5
[M+NH4]+ 454.21165 212.8
[M+K]+ 475.14099 211.1
[M+H-H2O]+ 419.17509 191.2
[M+HCOO]- 481.17603 213.4
[M+CH3COO]- 495.19168 213.6
[M+Na-2H]- 457.15250 207.6
[M]+ 436.17728 205.9
[M]- 436.17838 205.9
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