CID 454103

12-imidazolyldodecanoic acid

Structural Information

Molecular Formula
C15H26N2O2
SMILES
C1=CN=C(N1)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C15H26N2O2/c18-15(19)11-9-7-5-3-1-2-4-6-8-10-14-16-12-13-17-14/h12-13H,1-11H2,(H,16,17)(H,18,19)
InChIKey
BLVRQRHDMLAEEE-UHFFFAOYSA-N
Compound name
12-(1H-imidazol-2-yl)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

266.19943 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.206706 168.2
[M+Na]+ 289.188648 171.9
[M-H]- 265.192154 164.8
[M+NH4]+ 284.233253 182.1
[M+K]+ 305.162588 167.7
[M+H-H2O]+ 249.196690 159.8
[M+HCOO]- 311.197631 185.4
[M+CH3COO]- 325.213281 193.5
[M+Na-2H]- 287.174096 168.6
[M]+ 266.19888142 169.7
[M]- 266.19997858 169.7
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