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
7
Annotation Hits

184
References

17133
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 166.3
[M+Na]+ 317.05645 178.5
[M-H]- 293.05995 171.1
[M+NH4]+ 312.10105 180.3
[M+K]+ 333.03039 174.2
[M+H-H2O]+ 277.06449 155.1
[M+HCOO]- 339.06543 180.1
[M+CH3COO]- 353.08108 177.4
[M+Na-2H]- 315.04190 172.8
[M]+ 294.06668 166.4
[M]- 294.06778 166.4
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.