CID 85379

5-butyltetrahydro-1,3-bis(hydroxymethyl)-1,3,5-triazin-2(1h)-one

Structural Information

Molecular Formula
C9H19N3O3
SMILES
CCCCN1CN(C(=O)N(C1)CO)CO
InChI
InChI=1S/C9H19N3O3/c1-2-3-4-10-5-11(7-13)9(15)12(6-10)8-14/h13-14H,2-8H2,1H3
InChIKey
DIXQPRZAXALJGY-UHFFFAOYSA-N
Compound name
5-butyl-1,3-bis(hydroxymethyl)-1,3,5-triazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

217.14264 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.14992 152.5
[M+Na]+ 240.13186 158.9
[M-H]- 216.13536 148.7
[M+NH4]+ 235.17646 165.9
[M+K]+ 256.10580 156.4
[M+H-H2O]+ 200.13990 144.8
[M+HCOO]- 262.14084 166.4
[M+CH3COO]- 276.15649 184.4
[M+Na-2H]- 238.11731 154.4
[M]+ 217.14209 150.7
[M]- 217.14319 150.7
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