CID 6480695

Chembl194131

Structural Information

Molecular Formula
C21H17NO4S
SMILES
CSC1=CC=C(C=C1)C2=CC=C(O2)/C=C(/C(=O)O)\NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H17NO4S/c1-27-17-10-7-14(8-11-17)19-12-9-16(26-19)13-18(21(24)25)22-20(23)15-5-3-2-4-6-15/h2-13H,1H3,(H,22,23)(H,24,25)/b18-13-
InChIKey
SRHGXQAECRMLIC-AQTBWJFISA-N
Compound name
(Z)-2-benzamido-3-[5-(4-methylsulfanylphenyl)furan-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

379.08783 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09511 191.4
[M+Na]+ 402.07705 196.7
[M-H]- 378.08055 200.6
[M+NH4]+ 397.12165 202.5
[M+K]+ 418.05099 192.5
[M+H-H2O]+ 362.08509 183.5
[M+HCOO]- 424.08603 207.6
[M+CH3COO]- 438.10168 214.6
[M+Na-2H]- 400.06250 189.4
[M]+ 379.08728 193.9
[M]- 379.08838 193.9
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