CID 454101

12tetrazollauric acid

Structural Information

Molecular Formula

C₁₃H₂₄N₄O₂

SMILES

C1=NN=NN1CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C13H24N4O2/c18-13(19)10-8-6-4-2-1-3-5-7-9-11-17-12-14-15-16-17/h12H,1-11H2,(H,18,19)

InChIKey

XIKUMHJOFWAQKH-UHFFFAOYSA-N

Compound name

12-(tetrazol-1-yl)dodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.1899 Da
Monoisotopic Mass: 3.3
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]+	269.19718	166.0
[M+Na]+	291.17912	171.0
[M-H]-	267.18262	161.6
[M+NH4]+	286.22372	177.9
[M+K]+	307.15306	168.1
[M+H-H2O]+	251.18716	156.0
[M+HCOO]-	313.18810	182.8
[M+CH3COO]-	327.20375	195.8
[M+Na-2H]-	289.16457	167.9
[M]+	268.18935	169.7
[M]-	268.19045	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.