CID 508153

Schembl6785766

Structural Information

Molecular Formula
C22H17NO4S3
SMILES
CCCC1=CC=C(S1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C22H17NO4S3/c1-2-3-16-9-11-18(29-16)17-10-8-15(27-17)12-19-20(24)23(22(28)30-19)14-6-4-13(5-7-14)21(25)26/h4-12H,2-3H2,1H3,(H,25,26)
InChIKey
XYUOEKCDTLSEKK-UHFFFAOYSA-N
Compound name
4-[4-oxo-5-[[5-(5-propylthiophen-2-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

455.03198 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.03926 208.9
[M+Na]+ 478.02120 220.4
[M-H]- 454.02470 221.3
[M+NH4]+ 473.06580 221.7
[M+K]+ 493.99514 213.5
[M+H-H2O]+ 438.02924 206.2
[M+HCOO]- 500.03018 216.9
[M+CH3COO]- 514.04583 218.8
[M+Na-2H]- 476.00665 200.6
[M]+ 455.03143 214.8
[M]- 455.03253 214.8
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