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
2
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 168.7
[M+Na]+ 351.02575 176.4
[M-H]- 327.02925 168.8
[M+NH4]+ 346.07035 179.8
[M+K]+ 366.99969 172.0
[M+H-H2O]+ 311.03379 162.5
[M+HCOO]- 373.03473 177.7
[M+CH3COO]- 387.05038 195.5
[M+Na-2H]- 349.01120 171.8
[M]+ 328.03598 168.6
[M]- 328.03708 168.6
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.