CID 93250

2-oxoquazepam

Structural Information

Molecular Formula
C17H11ClF4N2O
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
InChI
InChI=1S/C17H11ClF4N2O/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
YFSXBSRGIRSXAD-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

67
Patents

370.0496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.05688 172.2
[M+Na]+ 393.03882 183.8
[M-H]- 369.04232 173.7
[M+NH4]+ 388.08342 183.8
[M+K]+ 409.01276 180.8
[M+H-H2O]+ 353.04686 160.7
[M+HCOO]- 415.04780 181.5
[M+CH3COO]- 429.06345 182.0
[M+Na-2H]- 391.02427 175.5
[M]+ 370.04905 168.0
[M]- 370.05015 168.0
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