CID 6509622

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

Structural Information

Molecular Formula
C19H16ClNO5S
SMILES
CCC(C)N1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)Cl)/SC1=O
InChI
InChI=1S/C19H16ClNO5S/c1-3-10(2)21-17(22)16(27-19(21)25)9-12-5-7-15(26-12)13-8-11(18(23)24)4-6-14(13)20/h4-10H,3H2,1-2H3,(H,23,24)/b16-9-
InChIKey
INKPDLDYDWBQDB-SXGWCWSVSA-N
Compound name
3-[5-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

405.04376 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05104 194.3
[M+Na]+ 428.03298 203.6
[M-H]- 404.03648 203.7
[M+NH4]+ 423.07758 207.2
[M+K]+ 444.00692 198.7
[M+H-H2O]+ 388.04102 189.4
[M+HCOO]- 450.04196 203.8
[M+CH3COO]- 464.05761 216.8
[M+Na-2H]- 426.01843 186.7
[M]+ 405.04321 200.8
[M]- 405.04431 200.8
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