CID 217825

39718-73-5

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(C)NC1=CC=C(C=C1)C(C)C(=O)O

InChI

InChI=1S/C12H17NO2/c1-8(2)13-11-6-4-10(5-7-11)9(3)12(14)15/h4-9,13H,1-3H3,(H,14,15)

InChIKey

JPWJQNMYXIHCRT-UHFFFAOYSA-N

Compound name

2-[4-(propan-2-ylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 207.12593 Da
Monoisotopic Mass: 2.7
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]+	208.133206	148.1
[M+Na]+	230.115148	153.3
[M-H]-	206.118654	150.2
[M+NH4]+	225.159753	165.9
[M+K]+	246.089088	151.7
[M+H-H2O]+	190.123190	142.0
[M+HCOO]-	252.124131	168.8
[M+CH3COO]-	266.139781	189.6
[M+Na-2H]-	228.100596	150.0
[M]+	207.12538142	147.1
[M]-	207.12647858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe