CID 79879

11-cyanoundecanoic acid

Structural Information

Molecular Formula
C12H21NO2
SMILES
C(CCCCCC(=O)O)CCCCC#N
InChI
InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)
InChIKey
YKHZGLKQBYTRHO-UHFFFAOYSA-N
Compound name
11-cyanoundecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

217
Patents

211.15723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.164506 148.2
[M+Na]+ 234.146448 154.7
[M-H]- 210.149954 147.0
[M+NH4]+ 229.191053 164.6
[M+K]+ 250.120388 152.7
[M+H-H2O]+ 194.154490 136.4
[M+HCOO]- 256.155431 165.3
[M+CH3COO]- 270.171081 199.3
[M+Na-2H]- 232.131896 150.8
[M]+ 211.15668142 146.3
[M]- 211.15777858 146.3
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