CID 2118

Alprazolam

Structural Information

Molecular Formula

C₁₇H₁₃ClN₄

SMILES

CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4

InChI

InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

InChIKey

VREFGVBLTWBCJP-UHFFFAOYSA-N

Compound name

8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 2561
References: 18143
Patents: 308.0829 Da
Monoisotopic Mass: 2.1
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]+	309.09018	171.5
[M+Na]+	331.07212	184.2
[M-H]-	307.07562	176.5
[M+NH4]+	326.11672	185.3
[M+K]+	347.04606	179.7
[M+H-H2O]+	291.08016	160.3
[M+HCOO]-	353.08110	185.0
[M+CH3COO]-	367.09675	182.5
[M+Na-2H]-	329.05757	176.7
[M]+	308.08235	172.3
[M]-	308.08345	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe