CID 80156

Octahydro-1,3,5,7-tetrazocine

Structural Information

Molecular Formula

C₄H₁₂N₄

SMILES

C1NCNCNCN1

InChI

InChI=1S/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2

InChIKey

ZNXALBRTUNJVIH-UHFFFAOYSA-N

Compound name

1,3,5,7-tetrazocane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 56
Patents: 116.10619 Da
Monoisotopic Mass: -1.3
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]+	117.113466	133.1
[M+Na]+	139.095408	136.8
[M-H]-	115.098914	129.9
[M+NH4]+	134.140013	139.6
[M+K]+	155.069348	136.4
[M+H-H2O]+	99.103450	129.0
[M+HCOO]-	161.104391	138.1
[M+CH3COO]-	175.120041	137.0
[M+Na-2H]-	137.080856	135.1
[M]+	116.10564142	127.7
[M]-	116.10673858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe