CID 65647

Tolufazepam

Structural Information

Molecular Formula

C₂₄H₂₀Cl₂N₂O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4Cl

InChI

InChI=1S/C24H20Cl2N2O3S/c1-16-6-9-18(10-7-16)32(30,31)13-12-28-22-11-8-17(25)14-20(22)24(27-15-23(28)29)19-4-2-3-5-21(19)26/h2-11,14H,12-13,15H2,1H3

InChIKey

FFZOBTGTWSRRMB-UHFFFAOYSA-N

Compound name

7-chloro-5-(2-chlorophenyl)-1-[2-(4-methylphenyl)sulfonylethyl]-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 79
Patents: 486.05716 Da
Monoisotopic Mass: 4.6
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]+	487.064436	213.4
[M+Na]+	509.046378	224.0
[M-H]-	485.049884	221.7
[M+NH4]+	504.090983	221.1
[M+K]+	525.020318	221.3
[M+H-H2O]+	469.054420	203.8
[M+HCOO]-	531.055361	216.8
[M+CH3COO]-	545.071011	221.3
[M+Na-2H]-	507.031826	213.6
[M]+	486.05661142	217.5
[M]-	486.05770858	217.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe