CID 508109

Schembl6788903

Structural Information

Molecular Formula
C18H17NO4S3
SMILES
CCCC1=CC=C(S1)C2=CC=C(O2)C=C3C(=O)N(C(=S)S3)CCC(=O)O
InChI
InChI=1S/C18H17NO4S3/c1-2-3-12-5-7-14(25-12)13-6-4-11(23-13)10-15-17(22)19(18(24)26-15)9-8-16(20)21/h4-7,10H,2-3,8-9H2,1H3,(H,20,21)
InChIKey
OYZDZSRXJNSBFW-UHFFFAOYSA-N
Compound name
3-[4-oxo-5-[[5-(5-propylthiophen-2-yl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

407.03198 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03926 196.5
[M+Na]+ 430.02120 207.3
[M-H]- 406.02470 205.5
[M+NH4]+ 425.06580 211.2
[M+K]+ 445.99514 201.1
[M+H-H2O]+ 390.02924 193.8
[M+HCOO]- 452.03018 203.9
[M+CH3COO]- 466.04583 214.6
[M+Na-2H]- 428.00665 188.4
[M]+ 407.03143 202.8
[M]- 407.03253 202.8
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