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]+ 266.211476 164.1
[M+Na]+ 288.193418 170.3
[M-H]- 264.196924 165.7
[M+NH4]+ 283.238023 180.5
[M+K]+ 304.167358 166.9
[M+H-H2O]+ 248.201460 153.3
[M+HCOO]- 310.202401 175.8
[M+CH3COO]- 324.218051 210.1
[M+Na-2H]- 286.178866 162.2
[M]+ 265.20365142 157.2
[M]- 265.20474858 157.2
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.