CID 688183

131401-56-4

Structural Information

Molecular Formula

C₁₂H₁₃F₂NO₃

SMILES

CCN(CC)C(=O)C1=C(C=CC(=C1C(=O)O)F)F

InChI

InChI=1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)

InChIKey

DYPGXWRGWRATMM-UHFFFAOYSA-N

Compound name

2-(diethylcarbamoyl)-3,6-difluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 257.08636 Da
Monoisotopic Mass: 1.8
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]+	258.09364	153.3
[M+Na]+	280.07558	161.1
[M-H]-	256.07908	154.8
[M+NH4]+	275.12018	170.2
[M+K]+	296.04952	159.6
[M+H-H2O]+	240.08362	145.3
[M+HCOO]-	302.08456	173.8
[M+CH3COO]-	316.10021	200.6
[M+Na-2H]-	278.06103	153.3
[M]+	257.08581	153.3
[M]-	257.08691	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe