CID 76756

2(1h)-pyrimidinone, tetrahydro-1,3-bis(hydroxymethyl)-

Structural Information

Molecular Formula
C6H12N2O3
SMILES
C1CN(C(=O)N(C1)CO)CO
InChI
InChI=1S/C6H12N2O3/c9-4-7-2-1-3-8(5-10)6(7)11/h9-10H,1-5H2
InChIKey
IQDKUTQPYBHPJK-UHFFFAOYSA-N
Compound name
1,3-bis(hydroxymethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

494
Patents

160.0848 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09208 134.1
[M+Na]+ 183.07402 140.9
[M-H]- 159.07752 132.0
[M+NH4]+ 178.11862 150.9
[M+K]+ 199.04796 139.3
[M+H-H2O]+ 143.08206 127.7
[M+HCOO]- 205.08300 150.5
[M+CH3COO]- 219.09865 171.2
[M+Na-2H]- 181.05947 138.4
[M]+ 160.08425 130.3
[M]- 160.08535 130.3
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

patents stripe