CID 6447946

107788-20-5

Structural Information

Molecular Formula
C25H21BrN2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)Br)/C=C\3/C(=O)NN(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C25H21BrN2O4S/c1-2-32-22-14-16(12-17(23(22)29)15-33-20-10-8-18(26)9-11-20)13-21-24(30)27-28(25(21)31)19-6-4-3-5-7-19/h3-14,29H,2,15H2,1H3,(H,27,30)/b21-13-
InChIKey
YKADMZUSLGGORF-BKUYFWCQSA-N
Compound name
(4Z)-4-[[3-[(4-bromophenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.0405 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.04778 209.2
[M+Na]+ 547.02972 219.5
[M-H]- 523.03322 219.5
[M+NH4]+ 542.07432 217.8
[M+K]+ 563.00366 204.5
[M+H-H2O]+ 507.03776 206.8
[M+HCOO]- 569.03870 219.6
[M+CH3COO]- 583.05435 218.7
[M+Na-2H]- 545.01517 206.0
[M]+ 524.03995 229.2
[M]- 524.04105 229.2
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.