CID 16728159

Schembl29901232

Structural Information

Molecular Formula
C22H15NO6S
SMILES
COC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)/SC2=O
InChI
InChI=1S/C22H15NO6S/c1-28-18-8-3-2-7-16(18)23-20(24)19(30-22(23)27)12-15-9-10-17(29-15)13-5-4-6-14(11-13)21(25)26/h2-12H,1H3,(H,25,26)/b19-12-
InChIKey
JBAQZBIJVJHUQO-UNOMPAQXSA-N
Compound name
3-[5-[(Z)-[3-(2-methoxyphenyl)-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

3
Patents

421.062 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.06928 198.1
[M+Na]+ 444.05122 206.8
[M-H]- 420.05472 210.7
[M+NH4]+ 439.09582 208.8
[M+K]+ 460.02516 202.9
[M+H-H2O]+ 404.05926 191.3
[M+HCOO]- 466.06020 213.8
[M+CH3COO]- 480.07585 219.8
[M+Na-2H]- 442.03667 192.7
[M]+ 421.06145 203.0
[M]- 421.06255 203.0
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