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]+ 329.043806 168.7
[M+Na]+ 351.025748 176.4
[M-H]- 327.029254 168.8
[M+NH4]+ 346.070353 179.8
[M+K]+ 366.999688 172.0
[M+H-H2O]+ 311.033790 162.5
[M+HCOO]- 373.034731 177.7
[M+CH3COO]- 387.050381 195.5
[M+Na-2H]- 349.011196 171.8
[M]+ 328.03598142 168.6
[M]- 328.03707858 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.