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: 17245
Patents: 294.06723 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.074506	166.3
[M+Na]+	317.056448	178.5
[M-H]-	293.059954	171.1
[M+NH4]+	312.101053	180.3
[M+K]+	333.030388	174.2
[M+H-H2O]+	277.064490	155.1
[M+HCOO]-	339.065431	180.1
[M+CH3COO]-	353.081081	177.4
[M+Na-2H]-	315.041896	172.8
[M]+	294.06668142	166.4
[M]-	294.06777858	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe