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]+ 268.227096 168.7
[M+Na]+ 290.209038 172.9
[M-H]- 266.212544 167.1
[M+NH4]+ 285.253643 182.8
[M+K]+ 306.182978 171.6
[M+H-H2O]+ 250.217080 156.6
[M+HCOO]- 312.218021 181.0
[M+CH3COO]- 326.233671 213.1
[M+Na-2H]- 288.194486 164.6
[M]+ 267.21927142 165.6
[M]- 267.22036858 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.