CID 31640

Halazepam

Structural Information

Molecular Formula
C17H12ClF3N2O
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F
InChI
InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
InChIKey
WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

51
References

13410
Patents

352.05902 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06630 170.9
[M+Na]+ 375.04824 181.6
[M-H]- 351.05174 173.4
[M+NH4]+ 370.09284 183.0
[M+K]+ 391.02218 178.8
[M+H-H2O]+ 335.05628 160.1
[M+HCOO]- 397.05722 181.2
[M+CH3COO]- 411.07287 180.9
[M+Na-2H]- 373.03369 175.3
[M]+ 352.05847 167.3
[M]- 352.05957 167.3
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