CID 155713

3-(diethylcarbamoyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

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

InChI

InChI=1S/C12H15NO3/c1-3-13(4-2)11(14)9-6-5-7-10(8-9)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)

InChIKey

PXXLQQDIFVPNMP-UHFFFAOYSA-N

Compound name

3-(diethylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 960
Patents: 221.1052 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]+	222.11248	149.8
[M+Na]+	244.09442	159.9
[M+NH4]+	239.13902	156.4
[M+K]+	260.06836	155.5
[M-H]-	220.09792	150.7
[M+Na-2H]-	242.07987	154.5
[M]+	221.10465	151.1
[M]-	221.10575	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe