CID 372517

Nsc647647

Structural Information

Molecular Formula
C12H17BrN2O5
SMILES
CCOC1C(C(=O)NC(=O)N1C2C=CC(O2)CO)(C)Br
InChI
InChI=1S/C12H17BrN2O5/c1-3-19-10-12(2,13)9(17)14-11(18)15(10)8-5-4-7(6-16)20-8/h4-5,7-8,10,16H,3,6H2,1-2H3,(H,14,17,18)
InChIKey
RTWRZIBYFARLRU-UHFFFAOYSA-N
Compound name
5-bromo-6-ethoxy-1-[5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.03207 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03935 167.0
[M+Na]+ 371.02129 177.7
[M-H]- 347.02479 171.8
[M+NH4]+ 366.06589 182.8
[M+K]+ 386.99523 167.5
[M+H-H2O]+ 331.02933 166.9
[M+HCOO]- 393.03027 179.8
[M+CH3COO]- 407.04592 201.7
[M+Na-2H]- 369.00674 169.1
[M]+ 348.03152 185.3
[M]- 348.03262 185.3
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.