CID 153707036

Schembl28333323

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CC(=O)ONC1=CC=CC=C1OC

InChI

InChI=1S/C9H11NO3/c1-7(11)13-10-8-5-3-4-6-9(8)12-2/h3-6,10H,1-2H3

InChIKey

BHCWTPPZVHKEHF-UHFFFAOYSA-N

Compound name

(2-methoxyanilino) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 181.0739 Da
Monoisotopic Mass: 2.0
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]+	182.08118	136.2
[M+Na]+	204.06312	143.6
[M-H]-	180.06662	140.2
[M+NH4]+	199.10772	156.0
[M+K]+	220.03706	143.2
[M+H-H2O]+	164.07116	130.0
[M+HCOO]-	226.07210	161.7
[M+CH3COO]-	240.08775	182.7
[M+Na-2H]-	202.04857	142.8
[M]+	181.07335	138.6
[M]-	181.07445	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe