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 168.7
[M+Na]+ 290.20904 172.9
[M-H]- 266.21254 167.1
[M+NH4]+ 285.25364 182.8
[M+K]+ 306.18298 171.6
[M+H-H2O]+ 250.21708 156.6
[M+HCOO]- 312.21802 181.0
[M+CH3COO]- 326.23367 213.1
[M+Na-2H]- 288.19449 164.6
[M]+ 267.21927 165.6
[M]- 267.22037 165.6
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.