CID 135860

Sch 23324

Structural Information

Molecular Formula
C17H11ClF4N2O2
SMILES
C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CC(F)(F)F)O)F
InChI
InChI=1S/C17H11ClF4N2O2/c18-9-5-6-13-11(7-9)14(10-3-1-2-4-12(10)19)23-15(25)16(26)24(13)8-17(20,21)22/h1-7,15,25H,8H2
InChIKey
UUODKRKSEPDUBO-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

386.04453 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.051806 175.6
[M+Na]+ 409.033748 187.4
[M-H]- 385.037254 176.4
[M+NH4]+ 404.078353 186.2
[M+K]+ 425.007688 184.8
[M+H-H2O]+ 369.041790 164.6
[M+HCOO]- 431.042731 183.7
[M+CH3COO]- 445.058381 216.1
[M+Na-2H]- 407.019196 178.0
[M]+ 386.04398142 171.5
[M]- 386.04507858 171.5
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