CID 475384

4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C14H10F3NO2
SMILES
C1CC1C#CC2(C3=CC=CC=C3NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H10F3NO2/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(19)20-13/h1-4,9H,5-6H2,(H,18,19)
InChIKey
PMAKZVLAJFKTHQ-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

281.06638 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07366 154.9
[M+Na]+ 304.05560 171.3
[M-H]- 280.05910 157.0
[M+NH4]+ 299.10020 166.1
[M+K]+ 320.02954 162.0
[M+H-H2O]+ 264.06364 142.8
[M+HCOO]- 326.06458 164.5
[M+CH3COO]- 340.08023 202.5
[M+Na-2H]- 302.04105 161.5
[M]+ 281.06583 148.5
[M]- 281.06693 148.5
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