CID 24883012

Chembl1929039

Structural Information

Molecular Formula
C19H13F4N3O2
SMILES
CC1=C(C=CC(=C1)F)N2C(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCC(=O)N4
InChI
InChI=1S/C19H13F4N3O2/c1-10-6-12(20)3-4-14(10)26-15(8-17(25-26)19(21,22)23)11-2-5-16-13(7-11)24-18(27)9-28-16/h2-8H,9H2,1H3,(H,24,27)
InChIKey
KLPDOSFCNONAFF-UHFFFAOYSA-N
Compound name
6-[2-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

391.0944 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10168 191.9
[M+Na]+ 414.08362 202.9
[M-H]- 390.08712 193.8
[M+NH4]+ 409.12822 200.1
[M+K]+ 430.05756 195.6
[M+H-H2O]+ 374.09166 178.7
[M+HCOO]- 436.09260 201.5
[M+CH3COO]- 450.10825 200.2
[M+Na-2H]- 412.06907 191.5
[M]+ 391.09385 186.9
[M]- 391.09495 186.9
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