CID 508082

Schembl6785696

Structural Information

Molecular Formula
C16H9Cl2NO3S3
SMILES
C1=CC(=C(C=C1C2=CC=C(S2)C=C3C(=O)N(C(=S)S3)CC(=O)O)Cl)Cl
InChI
InChI=1S/C16H9Cl2NO3S3/c17-10-3-1-8(5-11(10)18)12-4-2-9(24-12)6-13-15(22)19(7-14(20)21)16(23)25-13/h1-6H,7H2,(H,20,21)
InChIKey
BCJWNIPBRIIUMA-UHFFFAOYSA-N
Compound name
2-[5-[[5-(3,4-dichlorophenyl)thiophen-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

7
Patents

428.91217 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.91945 195.5
[M+Na]+ 451.90139 206.6
[M-H]- 427.90489 203.2
[M+NH4]+ 446.94599 209.8
[M+K]+ 467.87533 197.1
[M+H-H2O]+ 411.90943 193.1
[M+HCOO]- 473.91037 192.1
[M+CH3COO]- 487.92602 204.5
[M+Na-2H]- 449.88684 187.5
[M]+ 428.91162 199.7
[M]- 428.91272 199.7
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