CID 1716293

85677-83-4

Structural Information

Molecular Formula

C₂₁H₂₁Cl₂N₅S

SMILES

CN(C)CCSCC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl

InChI

InChI=1S/C21H21Cl2N5S/c1-27(2)9-10-29-13-20-26-25-19-12-24-21(15-5-3-4-6-17(15)23)16-11-14(22)7-8-18(16)28(19)20/h3-8,11H,9-10,12-13H2,1-2H3

InChIKey

MJHJZMVBSGYNDO-UHFFFAOYSA-N

Compound name

2-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methylsulfanyl]-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 445.08948 Da
Monoisotopic Mass: 2.5
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]+	446.096756	201.8
[M+Na]+	468.078698	213.6
[M-H]-	444.082204	207.2
[M+NH4]+	463.123303	212.3
[M+K]+	484.052638	210.0
[M+H-H2O]+	428.086740	190.4
[M+HCOO]-	490.087681	206.4
[M+CH3COO]-	504.103331	210.4
[M+Na-2H]-	466.064146	201.7
[M]+	445.08893142	207.9
[M]-	445.09002858	207.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe