CID 2266913

Chembl570321

Structural Information

Molecular Formula
C19H14ClNO7S
SMILES
CCOC(=O)CN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)/SC1=O
InChI
InChI=1S/C19H14ClNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)10-3-5-13(20)12(7-10)18(24)25/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-
InChIKey
UIPUZDWBISFWKB-NVNXTCNLSA-N
Compound name
2-chloro-5-[5-[(Z)-[3-(2-ethoxy-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

2
References

3
Patents

435.01794 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02522 198.3
[M+Na]+ 458.00716 207.2
[M-H]- 434.01066 207.9
[M+NH4]+ 453.05176 209.7
[M+K]+ 473.98110 203.3
[M+H-H2O]+ 418.01520 193.4
[M+HCOO]- 480.01614 208.4
[M+CH3COO]- 494.03179 220.0
[M+Na-2H]- 455.99261 191.6
[M]+ 435.01739 206.9
[M]- 435.01849 206.9
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

patents stripe