CID 475478

Chembl326224

Structural Information

Molecular Formula
C14H13F3N2O2
SMILES
CCCC#CC1(C2=C(C=CC(=C2)N)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C14H13F3N2O2/c1-2-3-4-7-13(14(15,16)17)10-8-9(18)5-6-11(10)19-12(20)21-13/h5-6,8H,2-3,18H2,1H3,(H,19,20)
InChIKey
NLBHWSLHIILXLM-UHFFFAOYSA-N
Compound name
6-amino-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

298.09293 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10021 164.8
[M+Na]+ 321.08215 175.5
[M-H]- 297.08565 161.4
[M+NH4]+ 316.12675 177.8
[M+K]+ 337.05609 169.1
[M+H-H2O]+ 281.09019 150.4
[M+HCOO]- 343.09113 172.5
[M+CH3COO]- 357.10678 206.4
[M+Na-2H]- 319.06760 168.2
[M]+ 298.09238 153.8
[M]- 298.09348 153.8
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.