CID 209756

20320-39-2

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CC(C)N(C(C)C)C(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C14H19NO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-10H,1-4H3,(H,17,18)

InChIKey

PZSITMBIVNJHKF-UHFFFAOYSA-N

Compound name

2-[di(propan-2-yl)carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 249.13649 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]+	250.14377	158.1
[M+Na]+	272.12571	167.1
[M+NH4]+	267.17031	164.1
[M+K]+	288.09965	164.0
[M-H]-	248.12921	158.5
[M+Na-2H]-	270.11116	161.7
[M]+	249.13594	159.1
[M]-	249.13704	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe