CID 2195819

Schembl29468145

Structural Information

Molecular Formula
C19H16ClNO5S
SMILES
CC(C)CN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)/SC1=O
InChI
InChI=1S/C19H16ClNO5S/c1-10(2)9-21-17(22)16(27-19(21)25)8-12-4-6-15(26-12)11-3-5-14(20)13(7-11)18(23)24/h3-8,10H,9H2,1-2H3,(H,23,24)/b16-8-
InChIKey
PZEGVYYEOPZIGI-PXNMLYILSA-N
Compound name
2-chloro-5-[5-[(Z)-[3-(2-methylpropyl)-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

4
Patents

405.04376 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05104 194.3
[M+Na]+ 428.03298 203.6
[M-H]- 404.03648 203.7
[M+NH4]+ 423.07758 207.2
[M+K]+ 444.00692 198.7
[M+H-H2O]+ 388.04102 189.4
[M+HCOO]- 450.04196 203.8
[M+CH3COO]- 464.05761 216.8
[M+Na-2H]- 426.01843 186.7
[M]+ 405.04321 200.8
[M]- 405.04431 200.8
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

patents stripe