CID 121864109

Akos026974802

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

C1CC1NC(=O)CC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H13NO3/c14-11(13-10-5-6-10)7-8-1-3-9(4-2-8)12(15)16/h1-4,10H,5-7H2,(H,13,14)(H,15,16)

InChIKey

GLXXLXMVDXRRTJ-UHFFFAOYSA-N

Compound name

4-[2-(cyclopropylamino)-2-oxoethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 219.08954 Da
Monoisotopic Mass: 1.2
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]+	220.096816	144.2
[M+Na]+	242.078758	151.9
[M-H]-	218.082264	150.5
[M+NH4]+	237.123363	156.7
[M+K]+	258.052698	148.3
[M+H-H2O]+	202.086800	137.7
[M+HCOO]-	264.087741	167.0
[M+CH3COO]-	278.103391	190.8
[M+Na-2H]-	240.064206	148.4
[M]+	219.08899142	145.9
[M]-	219.09008858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.