CID 80493158

4-[(oxetan-3-yl)amino]benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

C1C(CO1)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C10H11NO3/c12-10(13)7-1-3-8(4-2-7)11-9-5-14-6-9/h1-4,9,11H,5-6H2,(H,12,13)

InChIKey

KATYASUPDTZLJK-UHFFFAOYSA-N

Compound name

4-(oxetan-3-ylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 193.0739 Da
Monoisotopic Mass: 1.1
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]+	194.081176	137.1
[M+Na]+	216.063118	141.6
[M-H]-	192.066624	142.9
[M+NH4]+	211.107723	147.4
[M+K]+	232.037058	144.3
[M+H-H2O]+	176.071160	125.0
[M+HCOO]-	238.072101	157.9
[M+CH3COO]-	252.087751	185.4
[M+Na-2H]-	214.048566	143.2
[M]+	193.07335142	144.4
[M]-	193.07444858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.