CID 68396

Acetonin

Structural Information

Molecular Formula

C₉H₁₈N₂

SMILES

CC1=NC(NC(C1)(C)C)(C)C

InChI

InChI=1S/C9H18N2/c1-7-6-8(2,3)11-9(4,5)10-7/h11H,6H2,1-5H3

InChIKey

PIFBMJMXJMZZRG-UHFFFAOYSA-N

Compound name

2,2,4,6,6-pentamethyl-1,5-dihydropyrimidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 361
Patents: 154.147 Da
Monoisotopic Mass: 0.5
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]+	155.15428	133.2
[M+Na]+	177.13622	142.0
[M-H]-	153.13972	133.3
[M+NH4]+	172.18082	155.6
[M+K]+	193.11016	140.3
[M+H-H2O]+	137.14426	128.3
[M+HCOO]-	199.14520	150.9
[M+CH3COO]-	213.16085	176.4
[M+Na-2H]-	175.12167	140.1
[M]+	154.14645	131.0
[M]-	154.14755	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe