CID 475474

Chembl110048

Structural Information

Molecular Formula
C14H11F3N2O4
SMILES
CCCC#CC1(C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)O1)C(F)(F)F
InChI
InChI=1S/C14H11F3N2O4/c1-2-3-4-7-13(14(15,16)17)10-8-9(19(21)22)5-6-11(10)18-12(20)23-13/h5-6,8H,2-3H2,1H3,(H,18,20)
InChIKey
JJSUAXQVYILVFN-UHFFFAOYSA-N
Compound name
6-nitro-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

328.06708 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.07436 170.1
[M+Na]+ 351.05630 179.8
[M-H]- 327.05980 167.0
[M+NH4]+ 346.10090 181.3
[M+K]+ 367.03024 170.5
[M+H-H2O]+ 311.06434 159.6
[M+HCOO]- 373.06528 178.4
[M+CH3COO]- 387.08093 203.5
[M+Na-2H]- 349.04175 175.9
[M]+ 328.06653 159.5
[M]- 328.06763 159.5
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.