CID 3044451

Sodium 2-cyano-3,7,11-trimethyldodecanoate

Structural Information

Molecular Formula
C16H29NO2
SMILES
CC(C)CCCC(C)CCCC(C)C(C#N)C(=O)O
InChI
InChI=1S/C16H29NO2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(11-17)16(18)19/h12-15H,5-10H2,1-4H3,(H,18,19)
InChIKey
SHIMSBPNEYNCJV-UHFFFAOYSA-N
Compound name
2-cyano-3,7,11-trimethyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.21982 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.22710 165.2
[M+Na]+ 290.20904 171.5
[M+NH4]+ 285.25364 167.1
[M+K]+ 306.18298 164.7
[M-H]- 266.21254 155.7
[M+Na-2H]- 288.19449 162.6
[M]+ 267.21927 162.2
[M]- 267.22037 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.