CID 91360

25254-50-6

Structural Information

Molecular Formula

C₁₂H₂₇N₃O₃

SMILES

CC(CN1CN(CN(C1)CC(C)O)CC(C)O)O

InChI

InChI=1S/C12H27N3O3/c1-10(16)4-13-7-14(5-11(2)17)9-15(8-13)6-12(3)18/h10-12,16-18H,4-9H2,1-3H3

InChIKey

QUGSRMKLRLHUHU-UHFFFAOYSA-N

Compound name

1-[3,5-bis(2-hydroxypropyl)-1,3,5-triazinan-1-yl]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 207
Patents: 261.20523 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.21251	167.0
[M+Na]+	284.19445	169.8
[M-H]-	260.19795	161.3
[M+NH4]+	279.23905	177.6
[M+K]+	300.16839	168.0
[M+H-H2O]+	244.20249	159.3
[M+HCOO]-	306.20343	175.4
[M+CH3COO]-	320.21908	193.4
[M+Na-2H]-	282.17990	164.2
[M]+	261.20468	162.9
[M]-	261.20578	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe