CID 3732659

1803030-67-2

Structural Information

Molecular Formula

C₁₄H₁₃NO₃S

SMILES

C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CS2

InChI

InChI=1S/C14H13NO3S/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)

InChIKey

VSMYIRFIBDUAEA-UHFFFAOYSA-N

Compound name

3-phenyl-2-(thiophene-2-carbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 275.0616 Da
Monoisotopic Mass: 2.8
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]+	276.068876	163.4
[M+Na]+	298.050818	168.4
[M-H]-	274.054324	168.7
[M+NH4]+	293.095423	180.1
[M+K]+	314.024758	164.9
[M+H-H2O]+	258.058860	156.5
[M+HCOO]-	320.059801	180.9
[M+CH3COO]-	334.075451	194.4
[M+Na-2H]-	296.036266	162.9
[M]+	275.06105142	164.0
[M]-	275.06214858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe