CID 3044455

57272-27-2

Structural Information

Molecular Formula
C16H27NO2
SMILES
CC1CCCC(C1CCC(C#N)C(C)C(=O)O)(C)C
InChI
InChI=1S/C16H27NO2/c1-11-6-5-9-16(3,4)14(11)8-7-13(10-17)12(2)15(18)19/h11-14H,5-9H2,1-4H3,(H,18,19)
InChIKey
MKFDIDCPHNJYKC-UHFFFAOYSA-N
Compound name
3-cyano-2-methyl-5-(2,2,6-trimethylcyclohexyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.2042 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.21148 161.7
[M+Na]+ 288.19342 169.6
[M+NH4]+ 283.23802 166.1
[M+K]+ 304.16736 160.5
[M-H]- 264.19692 154.6
[M+Na-2H]- 286.17887 162.3
[M]+ 265.20365 159.9
[M]- 265.20475 159.9
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.