CID 3044775

Brn 5562495

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CC(C1=CC=C(C=C1)NC2=NC=CS2)C(=O)O

InChI

InChI=1S/C12H12N2O2S/c1-8(11(15)16)9-2-4-10(5-3-9)14-12-13-6-7-17-12/h2-8H,1H3,(H,13,14)(H,15,16)

InChIKey

YGXRRPHYTREVQT-UHFFFAOYSA-N

Compound name

2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 248.06195 Da
Monoisotopic Mass: 2.9
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]+	249.069226	154.2
[M+Na]+	271.051168	161.2
[M-H]-	247.054674	158.8
[M+NH4]+	266.095773	171.2
[M+K]+	287.025108	157.5
[M+H-H2O]+	231.059210	147.1
[M+HCOO]-	293.060151	171.8
[M+CH3COO]-	307.075801	190.7
[M+Na-2H]-	269.036616	155.0
[M]+	248.06140142	155.0
[M]-	248.06249858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe