CID 5276749

Schembl13329945

Structural Information

Molecular Formula

C₂₁H₄₀N₄

SMILES

CCCCCCCCNC1=NC(=NC(=C1)C)NCCCCCCCC

InChI

InChI=1S/C21H40N4/c1-4-6-8-10-12-14-16-22-20-18-19(3)24-21(25-20)23-17-15-13-11-9-7-5-2/h18H,4-17H2,1-3H3,(H2,22,23,24,25)

InChIKey

NAUTXOLSRRSMSK-UHFFFAOYSA-N

Compound name

6-methyl-2-N,4-N-dioctylpyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 348.3253 Da
Monoisotopic Mass: 8.1
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]+	349.332576	193.6
[M+Na]+	371.314518	195.9
[M-H]-	347.318024	192.4
[M+NH4]+	366.359123	204.0
[M+K]+	387.288458	190.6
[M+H-H2O]+	331.322560	183.2
[M+HCOO]-	393.323501	213.5
[M+CH3COO]-	407.339151	224.8
[M+Na-2H]-	369.299966	194.9
[M]+	348.32475142	198.1
[M]-	348.32584858	198.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe