CID 508079

Schembl6797191

Structural Information

Molecular Formula
C16H9Cl2NO4S2
SMILES
C1=C(OC(=C1)C2=CC(=CC(=C2)Cl)Cl)C=C3C(=O)N(C(=S)S3)CC(=O)O
InChI
InChI=1S/C16H9Cl2NO4S2/c17-9-3-8(4-10(18)5-9)12-2-1-11(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)
InChIKey
CNYIHZMWZVWMRN-UHFFFAOYSA-N
Compound name
2-[5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

412.935 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.94228 192.8
[M+Na]+ 435.92422 204.2
[M-H]- 411.92772 202.0
[M+NH4]+ 430.96882 206.5
[M+K]+ 451.89816 197.2
[M+H-H2O]+ 395.93226 189.8
[M+HCOO]- 457.93320 194.2
[M+CH3COO]- 471.94885 203.1
[M+Na-2H]- 433.90967 185.5
[M]+ 412.93445 199.3
[M]- 412.93555 199.3
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