CID 20375719

(octylcarbamoyl)formic acid

Structural Information

Molecular Formula

C₁₀H₁₉NO₃

SMILES

CCCCCCCCNC(=O)C(=O)O

InChI

InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-8-11-9(12)10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)

InChIKey

VYHZNGLVVFUBAX-UHFFFAOYSA-N

Compound name

2-(octylamino)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 201.13649 Da
Monoisotopic Mass: 2.9
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]+	202.14377	149.2
[M+Na]+	224.12571	153.7
[M-H]-	200.12921	147.5
[M+NH4]+	219.17031	167.3
[M+K]+	240.09965	152.6
[M+H-H2O]+	184.13375	143.6
[M+HCOO]-	246.13469	170.3
[M+CH3COO]-	260.15034	186.0
[M+Na-2H]-	222.11116	151.3
[M]+	201.13594	150.7
[M]-	201.13704	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe