CID 11316919

Pf-514273

Structural Information

Molecular Formula
C21H17Cl2F2N3O2
SMILES
CC(CN1CCOC2=C(N(N=C2C1=O)C3=CC=CC=C3Cl)C4=CC=C(C=C4)Cl)(F)F
InChI
InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
InChIKey
FJMQJSUOOGOWBD-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-5,6-dihydropyrazolo[3,4-f][1,4]oxazepin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1179
Patents

451.0666 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.07388 200.2
[M+Na]+ 474.05582 211.9
[M-H]- 450.05932 205.6
[M+NH4]+ 469.10042 208.1
[M+K]+ 490.02976 208.8
[M+H-H2O]+ 434.06386 187.3
[M+HCOO]- 496.06480 203.8
[M+CH3COO]- 510.08045 208.5
[M+Na-2H]- 472.04127 199.5
[M]+ 451.06605 200.2
[M]- 451.06715 200.2
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