CID 68350

Succisulfone

Structural Information

Molecular Formula
C16H16N2O5S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)O
InChI
InChI=1S/C16H16N2O5S/c17-11-1-5-13(6-2-11)24(22,23)14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-8H,9-10,17H2,(H,18,19)(H,20,21)
InChIKey
QAJQUUOBVOKLOD-UHFFFAOYSA-N
Compound name
4-[4-(4-aminophenyl)sulfonylanilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1262
Patents

348.078 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08528 177.1
[M+Na]+ 371.06722 185.7
[M+NH4]+ 366.11182 181.5
[M+K]+ 387.04116 180.6
[M-H]- 347.07072 178.4
[M+Na-2H]- 369.05267 182.2
[M]+ 348.07745 178.7
[M]- 348.07855 178.7
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

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