CID 139534467

2377643-38-2

Structural Information

Molecular Formula

C₁₁H₉FN₂O₄

SMILES

C1CN(C(=O)NC1=O)C2=C(C=CC(=C2)C(=O)O)F

InChI

InChI=1S/C11H9FN2O4/c12-7-2-1-6(10(16)17)5-8(7)14-4-3-9(15)13-11(14)18/h1-2,5H,3-4H2,(H,16,17)(H,13,15,18)

InChIKey

ZUHOMCKBEQHAJU-UHFFFAOYSA-N

Compound name

3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 252.05464 Da
Monoisotopic Mass: 0.2
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]+	253.061916	152.3
[M+Na]+	275.043858	160.3
[M-H]-	251.047364	152.6
[M+NH4]+	270.088463	165.0
[M+K]+	291.017798	156.1
[M+H-H2O]+	235.051900	143.7
[M+HCOO]-	297.052841	166.9
[M+CH3COO]-	311.068491	188.9
[M+Na-2H]-	273.029306	153.5
[M]+	252.05409142	146.9
[M]-	252.05518858	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe