CID 12950421

2-pentylnonanal

Structural Information

Molecular Formula
C14H28O
SMILES
CCCCCCCC(CCCCC)C=O
InChI
InChI=1S/C14H28O/c1-3-5-7-8-10-12-14(13-15)11-9-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
DXRZZZFLQMCCFC-UHFFFAOYSA-N
Compound name
2-pentylnonanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

212.21402 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.221296 157.6
[M+Na]+ 235.203238 161.6
[M-H]- 211.206744 156.6
[M+NH4]+ 230.247843 176.6
[M+K]+ 251.177178 159.7
[M+H-H2O]+ 195.211280 151.9
[M+HCOO]- 257.212221 178.2
[M+CH3COO]- 271.227871 193.4
[M+Na-2H]- 233.188686 159.2
[M]+ 212.21347142 162.1
[M]- 212.21456858 162.1
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

patents stripe