CID 4176782

477333-00-9

Structural Information

Molecular Formula
C18H11Cl2N3O4S
SMILES
CC1=NN=C(S1)N2C(C(=C(C2=O)O)C(=O)C3=CC=CO3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C18H11Cl2N3O4S/c1-8-21-22-18(28-8)23-14(9-4-5-10(19)11(20)7-9)13(16(25)17(23)26)15(24)12-3-2-6-27-12/h2-7,14,25H,1H3
InChIKey
UPYZPVYYEXEJBI-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.98474 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.99202 198.5
[M+Na]+ 457.97396 212.1
[M-H]- 433.97746 210.0
[M+NH4]+ 453.01856 210.1
[M+K]+ 473.94790 206.9
[M+H-H2O]+ 417.98200 192.5
[M+HCOO]- 479.98294 206.0
[M+CH3COO]- 493.99859 209.6
[M+Na-2H]- 455.95941 190.7
[M]+ 434.98419 208.7
[M]- 434.98529 208.7
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

No patent data available for this compound.