CID 47390

64467-54-5

Structural Information

Molecular Formula

C₁₃H₂₇N

SMILES

CCCC(CCC)(CCC)N1CCC1

InChI

InChI=1S/C13H27N/c1-4-8-13(9-5-2,10-6-3)14-11-7-12-14/h4-12H2,1-3H3

InChIKey

PQCDHPOOUYXRBM-UHFFFAOYSA-N

Compound name

1-(4-propylheptan-4-yl)azetidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 197.21436 Da
Monoisotopic Mass: 4.0
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]+	198.221636	152.1
[M+Na]+	220.203578	155.5
[M-H]-	196.207084	153.1
[M+NH4]+	215.248183	164.0
[M+K]+	236.177518	156.7
[M+H-H2O]+	180.211620	141.0
[M+HCOO]-	242.212561	169.2
[M+CH3COO]-	256.228211	192.5
[M+Na-2H]-	218.189026	155.8
[M]+	197.21381142	161.7
[M]-	197.21490858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe