CID 470776

1,4,8,11-tetrazacyclotetradecan-5-one

Structural Information

Molecular Formula

C₁₀H₂₂N₄O

SMILES

C1CNCCNCCC(=O)NCCNC1

InChI

InChI=1S/C10H22N4O/c15-10-2-5-13-7-6-11-3-1-4-12-8-9-14-10/h11-13H,1-9H2,(H,14,15)

InChIKey

HHCPAKJHIFSCSD-UHFFFAOYSA-N

Compound name

1,4,8,11-tetrazacyclotetradecan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 214.17937 Da
Monoisotopic Mass: -1.7
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]+	215.18665	155.2
[M+Na]+	237.16859	156.0
[M-H]-	213.17209	144.6
[M+NH4]+	232.21319	161.7
[M+K]+	253.14253	152.0
[M+H-H2O]+	197.17663	149.3
[M+HCOO]-	259.17757	160.4
[M+CH3COO]-	273.19322	159.7
[M+Na-2H]-	235.15404	155.8
[M]+	214.17882	135.9
[M]-	214.17992	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe