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 216.1
[M+Na]+ 534.09752 221.4
[M-H]- 510.10102 221.5
[M+NH4]+ 529.14212 220.6
[M+K]+ 550.07146 216.7
[M+H-H2O]+ 494.10556 208.6
[M+HCOO]- 556.10650 222.2
[M+CH3COO]- 570.12215 237.1
[M+Na-2H]- 532.08297 215.7
[M]+ 511.10775 222.1
[M]- 511.10885 222.1
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.