CID 454098

13(2triazol2yl) tridec acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.21033 Da
Monoisotopic Mass

4.5
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

No patent data available for this compound.