CID 475479

6-amino-4-hex-1-ynyl-4-(trifluoromethyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H15F3N2O2
SMILES
CCCCC#CC1(C2=C(C=CC(=C2)N)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C15H15F3N2O2/c1-2-3-4-5-8-14(15(16,17)18)11-9-10(19)6-7-12(11)20-13(21)22-14/h6-7,9H,2-4,19H2,1H3,(H,20,21)
InChIKey
LPXOVDZRBWWDJU-UHFFFAOYSA-N
Compound name
6-amino-4-hex-1-ynyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.10855 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11583 168.7
[M+Na]+ 335.09777 179.1
[M-H]- 311.10127 165.1
[M+NH4]+ 330.14237 181.1
[M+K]+ 351.07171 172.4
[M+H-H2O]+ 295.10581 154.1
[M+HCOO]- 357.10675 176.1
[M+CH3COO]- 371.12240 209.1
[M+Na-2H]- 333.08322 171.7
[M]+ 312.10800 158.0
[M]- 312.10910 158.0
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.