CID 508094

Schembl6791163

Structural Information

Molecular Formula
C20H16N2O4S2
SMILES
C1C2=CC=CC=C2C=CN1C3=CC=C(O3)C=C4C(=O)N(C(=S)S4)CCC(=O)O
InChI
InChI=1S/C20H16N2O4S2/c23-18(24)8-10-22-19(25)16(28-20(22)27)11-15-5-6-17(26-15)21-9-7-13-3-1-2-4-14(13)12-21/h1-7,9,11H,8,10,12H2,(H,23,24)
InChIKey
DTQXRARCWDVOER-UHFFFAOYSA-N
Compound name
3-[5-[[5-(1H-isoquinolin-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.05515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.06243 195.6
[M+Na]+ 435.04437 204.6
[M-H]- 411.04787 203.5
[M+NH4]+ 430.08897 207.3
[M+K]+ 451.01831 198.8
[M+H-H2O]+ 395.05241 190.5
[M+HCOO]- 457.05335 202.8
[M+CH3COO]- 471.06900 204.7
[M+Na-2H]- 433.02982 190.2
[M]+ 412.05460 198.7
[M]- 412.05570 198.7
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