CID 6480692

Chembl364668

Structural Information

Molecular Formula
C21H17NO4S
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(S2)C3=CC=CC=C3CO)/C(=O)O
InChI
InChI=1S/C21H17NO4S/c23-13-15-8-4-5-9-17(15)19-11-10-16(27-19)12-18(21(25)26)22-20(24)14-6-2-1-3-7-14/h1-12,23H,13H2,(H,22,24)(H,25,26)/b18-12-
InChIKey
FYBUDTFLOXLGDY-PDGQHHTCSA-N
Compound name
(Z)-2-benzamido-3-[5-[2-(hydroxymethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

379.08783 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09511 189.9
[M+Na]+ 402.07705 194.4
[M-H]- 378.08055 197.0
[M+NH4]+ 397.12165 201.5
[M+K]+ 418.05099 188.5
[M+H-H2O]+ 362.08509 182.2
[M+HCOO]- 424.08603 205.4
[M+CH3COO]- 438.10168 212.2
[M+Na-2H]- 400.06250 187.2
[M]+ 379.08728 190.1
[M]- 379.08838 190.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe