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]+ 292.06380 165.1
[M+Na]+ 314.04574 173.3
[M+NH4]+ 309.09034 171.1
[M+K]+ 330.01968 169.5
[M-H]- 290.04924 166.4
[M+Na-2H]- 312.03119 169.4
[M]+ 291.05597 166.6
[M]- 291.05707 166.6
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.