CID 2291406

Nb-226

Structural Information

Molecular Formula
C23H14ClNO6S2
SMILES
COC(=O)C1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=S
InChI
InChI=1S/C23H14ClNO6S2/c1-30-22(29)14-4-2-3-5-17(14)25-20(26)19(33-23(25)32)11-13-7-9-18(31-13)12-6-8-16(24)15(10-12)21(27)28/h2-11H,1H3,(H,27,28)/b19-11-
InChIKey
LDHLRRPLGQXHGL-ODLFYWEKSA-N
Compound name
2-chloro-5-[5-[(Z)-[3-(2-methoxycarbonylphenyl)-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

0
Patents

498.99512 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.00240 216.1
[M+Na]+ 521.98434 225.6
[M-H]- 497.98784 228.6
[M+NH4]+ 517.02894 225.2
[M+K]+ 537.95828 219.7
[M+H-H2O]+ 481.99238 211.5
[M+HCOO]- 543.99332 221.3
[M+CH3COO]- 558.00897 230.8
[M+Na-2H]- 519.96979 208.0
[M]+ 498.99457 223.8
[M]- 498.99567 223.8
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

No patent data available for this compound.