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

11519
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

literature stripe

Patent stripe

patents stripe