CID 4999

Quazepam

Structural Information

Molecular Formula
C17H11ClF4N2S
SMILES
C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
InChI
InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
InChIKey
IKMPWMZBZSAONZ-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepine-2-thione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

139
References

11504
Patents

386.02676 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.03404 174.7
[M+Na]+ 409.01598 185.7
[M-H]- 385.01948 176.0
[M+NH4]+ 404.06058 186.1
[M+K]+ 424.98992 181.9
[M+H-H2O]+ 369.02402 163.7
[M+HCOO]- 431.02496 179.1
[M+CH3COO]- 445.04061 183.8
[M+Na-2H]- 407.00143 175.2
[M]+ 386.02621 171.1
[M]- 386.02731 171.1
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

No patent data available for this compound.