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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06888 163.4
[M+Na]+ 298.05082 168.4
[M-H]- 274.05432 168.7
[M+NH4]+ 293.09542 180.1
[M+K]+ 314.02476 164.9
[M+H-H2O]+ 258.05886 156.5
[M+HCOO]- 320.05980 180.9
[M+CH3COO]- 334.07545 194.4
[M+Na-2H]- 296.03627 162.9
[M]+ 275.06105 164.0
[M]- 275.06215 164.0
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