CID 114561

13747-12-1

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CC1(CN(C(=O)N(C1OC)CO)CO)C
InChI
InChI=1S/C9H18N2O4/c1-9(2)4-10(5-12)8(14)11(6-13)7(9)15-3/h7,12-13H,4-6H2,1-3H3
InChIKey
VGBDEALNUKLDKK-UHFFFAOYSA-N
Compound name
1,3-bis(hydroxymethyl)-4-methoxy-5,5-dimethyl-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

218.12666 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.133936 147.6
[M+Na]+ 241.115878 155.8
[M-H]- 217.119384 146.1
[M+NH4]+ 236.160483 164.8
[M+K]+ 257.089818 154.5
[M+H-H2O]+ 201.123920 142.2
[M+HCOO]- 263.124861 163.2
[M+CH3COO]- 277.140511 184.6
[M+Na-2H]- 239.101326 150.6
[M]+ 218.12611142 147.6
[M]- 218.12720858 147.6
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

patents stripe