CID 5341905

Schembl3896679

Structural Information

Molecular Formula
C21H19NO4S2
SMILES
C1CCC(CC1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)/SC2=S
InChI
InChI=1S/C21H19NO4S2/c23-19-18(28-21(27)22(19)15-7-2-1-3-8-15)12-16-9-10-17(26-16)13-5-4-6-14(11-13)20(24)25/h4-6,9-12,15H,1-3,7-8H2,(H,24,25)/b18-12-
InChIKey
XTYZAFJGFIELSU-PDGQHHTCSA-N
Compound name
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

413.07556 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.08284 197.7
[M+Na]+ 436.06478 204.4
[M-H]- 412.06828 208.4
[M+NH4]+ 431.10938 209.3
[M+K]+ 452.03872 198.8
[M+H-H2O]+ 396.07282 192.5
[M+HCOO]- 458.07376 204.6
[M+CH3COO]- 472.08941 206.4
[M+Na-2H]- 434.05023 189.7
[M]+ 413.07501 196.6
[M]- 413.07611 196.6
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