CID 38322

(4-propargylaminophenyl)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

C#CCNC1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C11H11NO2/c1-2-7-12-10-5-3-9(4-6-10)8-11(13)14/h1,3-6,12H,7-8H2,(H,13,14)

InChIKey

UNQMRPKYKPITJO-UHFFFAOYSA-N

Compound name

2-[4-(prop-2-ynylamino)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 189.07898 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]+	190.086256	144.2
[M+Na]+	212.068198	153.0
[M-H]-	188.071704	145.0
[M+NH4]+	207.112803	160.6
[M+K]+	228.042138	148.8
[M+H-H2O]+	172.076240	132.3
[M+HCOO]-	234.077181	161.5
[M+CH3COO]-	248.092831	191.0
[M+Na-2H]-	210.053646	148.0
[M]+	189.07843142	138.0
[M]-	189.07952858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe