CID 10423283

6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one

Structural Information

Molecular Formula
C16H30O3
SMILES
CCCCCCCCCC1(CCC(C(=O)O1)C)CO
InChI
InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-11-16(13-17)12-10-14(2)15(18)19-16/h14,17H,3-13H2,1-2H3
InChIKey
OEXPVULGTKWKEH-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)-3-methyl-6-nonyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.21948 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.22676 167.6
[M+Na]+ 293.20870 171.6
[M-H]- 269.21220 169.1
[M+NH4]+ 288.25330 184.3
[M+K]+ 309.18264 169.9
[M+H-H2O]+ 253.21674 162.1
[M+HCOO]- 315.21768 183.9
[M+CH3COO]- 329.23333 198.0
[M+Na-2H]- 291.19415 169.7
[M]+ 270.21893 169.3
[M]- 270.22003 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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