CID 122420

1,2,3-propanetriol, mono(4-aminobenzoate)

Structural Information

Molecular Formula

C₁₀H₁₃NO₄

SMILES

C1=CC(=CC=C1C(=O)OC(CO)CO)N

InChI

InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-9(5-12)6-13/h1-4,9,12-13H,5-6,11H2

InChIKey

DNWWTEIXNIQRQP-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl 4-aminobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 557
Patents: 211.08446 Da
Monoisotopic Mass: -0.2
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]+	212.09174	145.6
[M+Na]+	234.07368	151.3
[M-H]-	210.07718	146.0
[M+NH4]+	229.11828	162.2
[M+K]+	250.04762	149.6
[M+H-H2O]+	194.08172	139.4
[M+HCOO]-	256.08266	166.2
[M+CH3COO]-	270.09831	183.3
[M+Na-2H]-	232.05913	148.2
[M]+	211.08391	144.3
[M]-	211.08501	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe