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
1
Annotation Hits

0
References

77
Patents

486.05716 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.06444 213.4
[M+Na]+ 509.04638 224.0
[M-H]- 485.04988 221.7
[M+NH4]+ 504.09098 221.1
[M+K]+ 525.02032 221.3
[M+H-H2O]+ 469.05442 203.8
[M+HCOO]- 531.05536 216.8
[M+CH3COO]- 545.07101 221.3
[M+Na-2H]- 507.03183 213.6
[M]+ 486.05661 217.5
[M]- 486.05771 217.5
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

patents stripe