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

7
Annotation Hits: 302
References: 2046
Patents: 329.05112 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	330.058396	165.3
[M+Na]+	352.040338	171.8
[M-H]-	328.043844	168.0
[M+NH4]+	347.084943	178.0
[M+K]+	368.014278	164.6
[M+H-H2O]+	312.048380	160.6
[M+HCOO]-	374.049321	181.8
[M+CH3COO]-	388.064971	201.1
[M+Na-2H]-	350.025786	167.8
[M]+	329.05057142	158.1
[M]-	329.05166858	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe