CID 1286301

4-methyl-3-{5-[(z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}benzoic acid

Structural Information

Molecular Formula
C16H11NO4S2
SMILES
CC1=C(C=C(C=C1)C(=O)O)C2=CC=C(O2)/C=C\3/C(=O)NC(=S)S3
InChI
InChI=1S/C16H11NO4S2/c1-8-2-3-9(15(19)20)6-11(8)12-5-4-10(21-12)7-13-14(18)17-16(22)23-13/h2-7H,1H3,(H,19,20)(H,17,18,22)/b13-7-
InChIKey
JAHOUDQARBXBMK-QPEQYQDCSA-N
Compound name
4-methyl-3-[5-[(Z)-(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

2
Patents

345.01294 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.02022 178.8
[M+Na]+ 368.00216 188.6
[M-H]- 344.00566 186.6
[M+NH4]+ 363.04676 193.0
[M+K]+ 383.97610 182.6
[M+H-H2O]+ 328.01020 174.5
[M+HCOO]- 390.01114 188.2
[M+CH3COO]- 404.02679 189.4
[M+Na-2H]- 365.98761 172.8
[M]+ 345.01239 180.5
[M]- 345.01349 180.5
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