CID 2177697

Chembl4574162

Structural Information

Molecular Formula
C18H12ClNO7S
SMILES
COC(=O)CN1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)Cl)/SC1=O
InChI
InChI=1S/C18H12ClNO7S/c1-26-15(21)8-20-16(22)14(28-18(20)25)7-10-3-5-13(27-10)11-6-9(17(23)24)2-4-12(11)19/h2-7H,8H2,1H3,(H,23,24)/b14-7-
InChIKey
LXTFAHBNDNREFA-AUWJEWJLSA-N
Compound name
4-chloro-3-[5-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.0023 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.00958 194.0
[M+Na]+ 443.99152 203.3
[M-H]- 419.99502 203.7
[M+NH4]+ 439.03612 205.9
[M+K]+ 459.96546 199.6
[M+H-H2O]+ 403.99956 189.2
[M+HCOO]- 466.00050 204.4
[M+CH3COO]- 480.01615 217.2
[M+Na-2H]- 441.97697 187.7
[M]+ 421.00175 202.2
[M]- 421.00285 202.2
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

No patent data available for this compound.