CID 4989777

55739-39-4

Structural Information

Molecular Formula

C₁₀H₁₁NO₅

SMILES

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

InChI

InChI=1S/C10H11NO5/c12-8-2-1-6(10(15)16)3-7(8)4-11-5-9(13)14/h1-3,11-12H,4-5H2,(H,13,14)(H,15,16)

InChIKey

ZASGCNOMAYYQIX-UHFFFAOYSA-N

Compound name

3-[(carboxymethylamino)methyl]-4-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 45
Patents: 225.06372 Da
Monoisotopic Mass: -1.7
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]+	226.070996	146.1
[M+Na]+	248.052938	152.3
[M-H]-	224.056444	145.9
[M+NH4]+	243.097543	161.7
[M+K]+	264.026878	150.2
[M+H-H2O]+	208.060980	140.2
[M+HCOO]-	270.061921	166.2
[M+CH3COO]-	284.077571	184.9
[M+Na-2H]-	246.038386	148.7
[M]+	225.06317142	145.2
[M]-	225.06426858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe