CID 139534292

2377645-90-2

Structural Information

Molecular Formula

C₁₁H₉ClN₂O₄

SMILES

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

InChI

InChI=1S/C11H9ClN2O4/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

KYEDERIYNVEFGP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 268.0251 Da
Monoisotopic Mass: 0.8
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]+	269.032376	154.2
[M+Na]+	291.014318	162.8
[M-H]-	267.017824	155.7
[M+NH4]+	286.058923	167.3
[M+K]+	306.988258	157.6
[M+H-H2O]+	251.022360	147.3
[M+HCOO]-	313.023301	165.4
[M+CH3COO]-	327.038951	190.0
[M+Na-2H]-	288.999766	155.7
[M]+	268.02455142	151.9
[M]-	268.02564858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe