CID 1283346

Schembl29415356

Structural Information

Molecular Formula
C21H12ClNO5S
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)N(C(=O)S3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H12ClNO5S/c22-14-4-6-15(7-5-14)23-19(24)18(29-21(23)27)11-16-8-9-17(28-16)12-2-1-3-13(10-12)20(25)26/h1-11H,(H,25,26)/b18-11-
InChIKey
JYDPXCHFQCWBDP-WQRHYEAKSA-N
Compound name
3-[5-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

425.01248 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.01976 199.4
[M+Na]+ 448.00170 209.6
[M-H]- 424.00520 212.2
[M+NH4]+ 443.04630 211.0
[M+K]+ 463.97564 203.8
[M+H-H2O]+ 408.00974 193.3
[M+HCOO]- 470.01068 210.7
[M+CH3COO]- 484.02633 210.0
[M+Na-2H]- 445.98715 193.5
[M]+ 425.01193 204.8
[M]- 425.01303 204.8
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