CID 454097

13-(triazol-1-yl)tridecanoic acid

Structural Information

Molecular Formula
C15H27N3O2
SMILES
C1=CN(N=N1)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C15H27N3O2/c19-15(20)11-9-7-5-3-1-2-4-6-8-10-13-18-14-12-16-17-18/h12,14H,1-11,13H2,(H,19,20)
InChIKey
XXOVYQYPFZJPTN-UHFFFAOYSA-N
Compound name
13-(triazol-1-yl)tridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

281.21033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.21761 171.3
[M+Na]+ 304.19955 175.4
[M-H]- 280.20305 167.9
[M+NH4]+ 299.24415 183.9
[M+K]+ 320.17349 172.0
[M+H-H2O]+ 264.20759 161.7
[M+HCOO]- 326.20853 188.7
[M+CH3COO]- 340.22418 198.8
[M+Na-2H]- 302.18500 172.1
[M]+ 281.20978 175.1
[M]- 281.21088 175.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe