CID 475475

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

Structural Information

Molecular Formula
C15H13F3N2O4
SMILES
CCCCC#CC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C15H13F3N2O4/c1-2-3-4-5-8-14(15(16,17)18)11-9-10(20(22)23)6-7-12(11)19-13(21)24-14/h6-7,9H,2-4H2,1H3,(H,19,21)
InChIKey
DFLXLUWGQMVABQ-UHFFFAOYSA-N
Compound name
4-hex-1-ynyl-6-nitro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.08273 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09001 174.2
[M+Na]+ 365.07195 183.6
[M-H]- 341.07545 170.9
[M+NH4]+ 360.11655 184.9
[M+K]+ 381.04589 174.0
[M+H-H2O]+ 325.07999 163.6
[M+HCOO]- 387.08093 182.2
[M+CH3COO]- 401.09658 206.2
[M+Na-2H]- 363.05740 179.5
[M]+ 342.08218 163.9
[M]- 342.08328 163.9
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.