CID 475470

Chembl108750

Structural Information

Molecular Formula
C14H11F4NO2
SMILES
CCCC#CC1(C2=C(C=CC=C2F)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C14H11F4NO2/c1-2-3-4-8-13(14(16,17)18)11-9(15)6-5-7-10(11)19-12(20)21-13/h5-7H,2-3H2,1H3,(H,19,20)
InChIKey
BRHWWFTUZNKUAE-UHFFFAOYSA-N
Compound name
5-fluoro-4-pent-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.0726 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07988 159.9
[M+Na]+ 324.06182 171.6
[M-H]- 300.06532 155.9
[M+NH4]+ 319.10642 173.3
[M+K]+ 340.03576 164.9
[M+H-H2O]+ 284.06986 144.9
[M+HCOO]- 346.07080 166.5
[M+CH3COO]- 360.08645 204.9
[M+Na-2H]- 322.04727 163.7
[M]+ 301.07205 149.4
[M]- 301.07315 149.4
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

No patent data available for this compound.