CID 426129

Nsc180815

Structural Information

Molecular Formula

C₁₂H₂₄N₄

SMILES

CC1=NCCCNCCNCCCN=C1C

InChI

InChI=1S/C12H24N4/c1-11-12(2)16-8-4-6-14-10-9-13-5-3-7-15-11/h13-14H,3-10H2,1-2H3

InChIKey

UTESTAIUESLBDC-UHFFFAOYSA-N

Compound name

2,3-dimethyl-1,4,8,11-tetrazacyclotetradeca-1,3-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 224.2001 Da
Monoisotopic Mass: -1.0
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]+	225.20738	155.9
[M+Na]+	247.18932	159.6
[M-H]-	223.19282	148.9
[M+NH4]+	242.23392	164.2
[M+K]+	263.16326	156.3
[M+H-H2O]+	207.19736	149.8
[M+HCOO]-	269.19830	166.0
[M+CH3COO]-	283.21395	162.7
[M+Na-2H]-	245.17477	158.0
[M]+	224.19955	143.5
[M]-	224.20065	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe