CID 1284478

3-{5-[(z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-4-methylbenzoic acid

Structural Information

Molecular Formula
C22H15NO5S
SMILES
CC1=C(C=C(C=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)C4=CC=CC=C4
InChI
InChI=1S/C22H15NO5S/c1-13-7-8-14(21(25)26)11-17(13)18-10-9-16(28-18)12-19-20(24)23(22(27)29-19)15-5-3-2-4-6-15/h2-12H,1H3,(H,25,26)/b19-12-
InChIKey
PASWFDLKYHSHMR-UNOMPAQXSA-N
Compound name
3-[5-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

405.0671 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07438 195.5
[M+Na]+ 428.05632 204.7
[M-H]- 404.05982 208.2
[M+NH4]+ 423.10092 207.1
[M+K]+ 444.03026 199.9
[M+H-H2O]+ 388.06436 188.8
[M+HCOO]- 450.06530 211.1
[M+CH3COO]- 464.08095 206.2
[M+Na-2H]- 426.04177 189.7
[M]+ 405.06655 199.1
[M]- 405.06765 199.1
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