CID 475473

Chembl321847

Structural Information

Molecular Formula
C14H9F3N2O4
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)[N+](=O)[O-])NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H9F3N2O4/c15-14(16,17)13(6-5-8-1-2-8)10-7-9(19(21)22)3-4-11(10)18-12(20)23-13/h3-4,7-8H,1-2H2,(H,18,20)
InChIKey
FRVRQTHENXFZCJ-UHFFFAOYSA-N
Compound name
4-(2-cyclopropylethynyl)-6-nitro-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

326.05145 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.05873 161.9
[M+Na]+ 349.04067 176.9
[M-H]- 325.04417 163.8
[M+NH4]+ 344.08527 170.5
[M+K]+ 365.01461 164.5
[M+H-H2O]+ 309.04871 153.9
[M+HCOO]- 371.04965 172.0
[M+CH3COO]- 385.06530 204.7
[M+Na-2H]- 347.02612 169.7
[M]+ 326.05090 154.5
[M]- 326.05200 154.5
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.