CID 3040844

Sulfodethamedion

Structural Information

Molecular Formula
C21H25N3O8S2
SMILES
CCN(CC)CCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C21H25N3O8S2/c1-3-22(4-2)14-13-19-20(25)23(15-5-9-17(10-6-15)33(27,28)29)24(21(19)26)16-7-11-18(12-8-16)34(30,31)32/h5-12,19H,3-4,13-14H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKey
SUMONYZNEDFSQQ-UHFFFAOYSA-N
Compound name
4-[4-[2-(diethylamino)ethyl]-3,5-dioxo-2-(4-sulfophenyl)pyrazolidin-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

511.1083 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.11558 215.6
[M+Na]+ 534.09752 222.4
[M+NH4]+ 529.14212 216.7
[M+K]+ 550.07146 219.2
[M-H]- 510.10102 214.8
[M+Na-2H]- 532.08297 217.9
[M]+ 511.10775 216.7
[M]- 511.10885 216.7
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.