CID 485938

Chembl17372

Structural Information

Molecular Formula
C13H9ClF3NO3
SMILES
CC#CCOC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C13H9ClF3NO3/c1-2-3-6-20-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(19)21-12/h4-5,7H,6H2,1H3,(H,18,19)
InChIKey
YRNPOGBYCTWSFC-UHFFFAOYSA-N
Compound name
4-but-2-ynoxy-6-chloro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.0223 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.02958 159.9
[M+Na]+ 342.01152 172.6
[M-H]- 318.01502 157.2
[M+NH4]+ 337.05612 173.5
[M+K]+ 357.98546 165.4
[M+H-H2O]+ 302.01956 146.5
[M+HCOO]- 364.02050 164.0
[M+CH3COO]- 378.03615 205.5
[M+Na-2H]- 339.99697 164.7
[M]+ 319.02175 153.6
[M]- 319.02285 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.