CID 115355

Nitisinone

Structural Information

Molecular Formula
C14H10F3NO5
SMILES
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
InChIKey
OUBCNLGXQFSTLU-UHFFFAOYSA-N
Compound name
2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

299
References

2193
Patents

329.05112 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.05840 165.3
[M+Na]+ 352.04034 171.8
[M-H]- 328.04384 168.0
[M+NH4]+ 347.08494 178.0
[M+K]+ 368.01428 164.6
[M+H-H2O]+ 312.04838 160.6
[M+HCOO]- 374.04932 181.8
[M+CH3COO]- 388.06497 201.1
[M+Na-2H]- 350.02579 167.8
[M]+ 329.05057 158.1
[M]- 329.05167 158.1
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

patents stripe