CID 454095

12triazol dodec acid

Structural Information

Molecular Formula

C₁₄H₂₅N₃O₂

SMILES

C1=CN(N=N1)CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C14H25N3O2/c18-14(19)10-8-6-4-2-1-3-5-7-9-12-17-13-11-15-16-17/h11,13H,1-10,12H2,(H,18,19)

InChIKey

PUKRIEZTESQKLO-UHFFFAOYSA-N

Compound name

12-(triazol-1-yl)dodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.19467 Da
Monoisotopic Mass: 3.4
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]+	268.20195	166.9
[M+Na]+	290.18389	171.4
[M-H]-	266.18739	163.7
[M+NH4]+	285.22849	180.1
[M+K]+	306.15783	168.3
[M+H-H2O]+	250.19193	157.5
[M+HCOO]-	312.19287	184.6
[M+CH3COO]-	326.20852	195.8
[M+Na-2H]-	288.16934	168.2
[M]+	267.19412	170.4
[M]-	267.19522	170.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.