CID 271671

Nsc115588

Structural Information

Molecular Formula
C13H16N4O5S
SMILES
CC1(C(=O)N(C(=O)N(C1=O)C)C)NS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H16N4O5S/c1-13(10(18)16(2)12(20)17(3)11(13)19)15-23(21,22)9-6-4-8(14)5-7-9/h4-7,15H,14H2,1-3H3
InChIKey
OBCIMNDBIUZNNA-UHFFFAOYSA-N
Compound name
4-amino-N-(1,3,5-trimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.08414 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09142 173.2
[M+Na]+ 363.07336 182.3
[M-H]- 339.07686 177.4
[M+NH4]+ 358.11796 185.8
[M+K]+ 379.04730 178.5
[M+H-H2O]+ 323.08140 166.3
[M+HCOO]- 385.08234 187.2
[M+CH3COO]- 399.09799 213.3
[M+Na-2H]- 361.05881 175.7
[M]+ 340.08359 174.4
[M]- 340.08469 174.4
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.