CID 71371485

64662-10-8

Structural Information

Molecular Formula
C12H12N2O7S
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OS(=O)(=O)O
InChI
InChI=1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)
InChIKey
SBVMQBDFNZJWGL-UHFFFAOYSA-N
Compound name
[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.03653 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04381 170.0
[M+Na]+ 351.02575 178.6
[M+NH4]+ 346.07035 173.9
[M+K]+ 366.99969 173.3
[M-H]- 327.02925 167.1
[M+Na-2H]- 349.01120 173.4
[M]+ 328.03598 170.4
[M]- 328.03708 170.4
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

No patent data available for this compound.