CID 3261

Estazolam

Structural Information

Molecular Formula
C16H11ClN4
SMILES
C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4
InChI
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
InChIKey
CDCHDCWJMGXXRH-UHFFFAOYSA-N
Compound name
8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

182
References

16504
Patents

294.06723 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07451 165.8
[M+Na]+ 317.05645 181.6
[M+NH4]+ 312.10105 174.1
[M+K]+ 333.03039 175.2
[M-H]- 293.05995 169.4
[M+Na-2H]- 315.04190 174.4
[M]+ 294.06668 169.6
[M]- 294.06778 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe