CID 17263357

2-{4-[(propylcarbamoyl)amino]phenyl}acetic acid

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₃

SMILES

CCCNC(=O)NC1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C12H16N2O3/c1-2-7-13-12(17)14-10-5-3-9(4-6-10)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)(H2,13,14,17)

InChIKey

OEHONRFHRZZZLP-UHFFFAOYSA-N

Compound name

2-[4-(propylcarbamoylamino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.11609 Da
Monoisotopic Mass: 1.3
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]+	237.123366	153.8
[M+Na]+	259.105308	158.7
[M-H]-	235.108814	155.8
[M+NH4]+	254.149913	170.1
[M+K]+	275.079248	156.5
[M+H-H2O]+	219.113350	146.9
[M+HCOO]-	281.114291	177.0
[M+CH3COO]-	295.129941	193.8
[M+Na-2H]-	257.090756	157.3
[M]+	236.11554142	153.2
[M]-	236.11663858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe