CID 135406252

6323-46-2

Structural Information

Molecular Formula
C16H12N4O5S
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N=C3NC(=O)C(=O)C(=O)N3
InChI
InChI=1S/C16H12N4O5S/c17-9-1-5-11(6-2-9)26(24,25)12-7-3-10(4-8-12)18-16-19-14(22)13(21)15(23)20-16/h1-8H,17H2,(H2,18,19,20,22,23)
InChIKey
KYEWHJBEQRULLM-UHFFFAOYSA-N
Compound name
2-[4-(4-aminophenyl)sulfonylphenyl]imino-1,3-diazinane-4,5,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.05283 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06011 181.0
[M+Na]+ 395.04205 191.3
[M+NH4]+ 390.08665 184.5
[M+K]+ 411.01599 185.8
[M-H]- 371.04555 183.2
[M+Na-2H]- 393.02750 186.7
[M]+ 372.05228 183.0
[M]- 372.05338 183.0
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.