CID 2252203

Schembl29665060

Structural Information

Molecular Formula
C21H13NO5S
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)/SC2=O
InChI
InChI=1S/C21H13NO5S/c23-19-18(28-21(26)22(19)15-7-2-1-3-8-15)12-16-9-10-17(27-16)13-5-4-6-14(11-13)20(24)25/h1-12H,(H,24,25)/b18-12-
InChIKey
GEYUYMIKXNQPKI-PDGQHHTCSA-N
Compound name
3-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

391.05145 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.05873 191.2
[M+Na]+ 414.04067 200.1
[M-H]- 390.04417 203.8
[M+NH4]+ 409.08527 203.1
[M+K]+ 430.01461 195.5
[M+H-H2O]+ 374.04871 184.5
[M+HCOO]- 436.04965 207.2
[M+CH3COO]- 450.06530 202.1
[M+Na-2H]- 412.02612 186.6
[M]+ 391.05090 194.1
[M]- 391.05200 194.1
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