CID 475484

N-[4-(4-methylpent-1-ynyl)-2-oxo-4-(trifluoromethyl)-1h-3,1-benzoxazin-6-yl]acetamide

Structural Information

Molecular Formula
C17H17F3N2O3
SMILES
CC(C)CC#CC1(C2=C(C=CC(=C2)NC(=O)C)NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C17H17F3N2O3/c1-10(2)5-4-8-16(17(18,19)20)13-9-12(21-11(3)23)6-7-14(13)22-15(24)25-16/h6-7,9-10H,5H2,1-3H3,(H,21,23)(H,22,24)
InChIKey
GOZBYLNJQPGJSQ-UHFFFAOYSA-N
Compound name
N-[4-(4-methylpent-1-ynyl)-2-oxo-4-(trifluoromethyl)-1H-3,1-benzoxazin-6-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.11914 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.12642 179.4
[M+Na]+ 377.10836 188.5
[M-H]- 353.11186 176.0
[M+NH4]+ 372.15296 190.2
[M+K]+ 393.08230 182.9
[M+H-H2O]+ 337.11640 164.8
[M+HCOO]- 399.11734 185.3
[M+CH3COO]- 413.13299 217.3
[M+Na-2H]- 375.09381 180.4
[M]+ 354.11859 169.6
[M]- 354.11969 169.6
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.