CID 78154

4429-97-4

Structural Information

Molecular Formula

C₁₄H₂₂N₂

SMILES

C1CCCCCC2=NC=NC=C2CCCC1

InChI

InChI=1S/C14H22N2/c1-2-4-6-8-10-14-13(9-7-5-3-1)11-15-12-16-14/h11-12H,1-10H2

InChIKey

CXLMQNDFKHWBOQ-UHFFFAOYSA-N

Compound name

5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[d]pyrimidine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 7
Patents: 218.1783 Da
Monoisotopic Mass: 4.7
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]+	219.185576	149.6
[M+Na]+	241.167518	152.9
[M-H]-	217.171024	147.5
[M+NH4]+	236.212123	162.9
[M+K]+	257.141458	150.7
[M+H-H2O]+	201.175560	144.0
[M+HCOO]-	263.176501	164.1
[M+CH3COO]-	277.192151	158.5
[M+Na-2H]-	239.152966	154.7
[M]+	218.17775142	139.6
[M]-	218.17884858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe