CID 3732659

3-phenyl-2-[(thiophene-2-carbonyl)-amino]-propionic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06888 161.9
[M+Na]+ 298.05082 170.8
[M+NH4]+ 293.09542 168.9
[M+K]+ 314.02476 166.0
[M-H]- 274.05432 164.2
[M+Na-2H]- 296.03627 167.5
[M]+ 275.06105 163.9
[M]- 275.06215 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe