CID 29906673

1101186-17-7

Structural Information

Molecular Formula
C14H13NO4S
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)C2=CSC=C2)O
InChI
InChI=1S/C14H13NO4S/c16-11-3-1-9(2-4-11)7-12(14(18)19)15-13(17)10-5-6-20-8-10/h1-6,8,12,16H,7H2,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKey
ZYWLDBCHJIPMMQ-LBPRGKRZSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-(thiophene-3-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05652 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.063796 165.9
[M+Na]+ 314.045738 170.9
[M-H]- 290.049244 170.0
[M+NH4]+ 309.090343 181.3
[M+K]+ 330.019678 167.3
[M+H-H2O]+ 274.053780 159.3
[M+HCOO]- 336.054721 182.0
[M+CH3COO]- 350.070371 195.4
[M+Na-2H]- 312.031186 164.5
[M]+ 291.05597142 166.4
[M]- 291.05706858 166.4
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

No patent data available for this compound.