CID 161594

4-hydroxysulfinpyrazone

Structural Information

Molecular Formula
C23H20N2O4S
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=C(C=C3)O)CCS(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20N2O4S/c26-19-13-11-18(12-14-19)25-23(28)21(15-16-30(29)20-9-5-2-6-10-20)22(27)24(25)17-7-3-1-4-8-17/h1-14,21,26H,15-16H2
InChIKey
NZGXIFCGKSHTGS-UHFFFAOYSA-N
Compound name
4-[2-(benzenesulfinyl)ethyl]-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

420.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.121656 199.4
[M+Na]+ 443.103598 206.8
[M-H]- 419.107104 208.7
[M+NH4]+ 438.148203 207.8
[M+K]+ 459.077538 199.9
[M+H-H2O]+ 403.111640 189.5
[M+HCOO]- 465.112581 212.7
[M+CH3COO]- 479.128231 208.0
[M+Na-2H]- 441.089046 195.7
[M]+ 420.11383142 200.7
[M]- 420.11492858 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe