CID 54702982

78743-16-5

Structural Information

Molecular Formula
C13H6Cl2N2O3S
SMILES
C1=CC(=C(C=C1C2=NC(=CS2)C3=C(C(=O)NC3=O)O)Cl)Cl
InChI
InChI=1S/C13H6Cl2N2O3S/c14-6-2-1-5(3-7(6)15)13-16-8(4-21-13)9-10(18)12(20)17-11(9)19/h1-4H,(H2,17,18,19,20)
InChIKey
PVSYAVQJRPWRBH-UHFFFAOYSA-N
Compound name
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]-4-hydroxypyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.94763 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.95491 173.1
[M+Na]+ 362.93685 186.2
[M-H]- 338.94035 179.6
[M+NH4]+ 357.98145 188.8
[M+K]+ 378.91079 178.5
[M+H-H2O]+ 322.94489 168.0
[M+HCOO]- 384.94583 180.1
[M+CH3COO]- 398.96148 184.7
[M+Na-2H]- 360.92230 168.6
[M]+ 339.94708 177.6
[M]- 339.94818 177.6
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

No patent data available for this compound.