CID 5282681

6-isopentyl-9-methyl-5-decenoic acid

Structural Information

Molecular Formula
C16H30O2
SMILES
CC(C)CCC(=CCCCC(=O)O)CCC(C)C
InChI
InChI=1S/C16H30O2/c1-13(2)9-11-15(12-10-14(3)4)7-5-6-8-16(17)18/h7,13-14H,5-6,8-12H2,1-4H3,(H,17,18)
InChIKey
KELKYPRDCHFVOX-UHFFFAOYSA-N
Compound name
9-methyl-6-(3-methylbutyl)dec-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

254.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.231856 169.7
[M+Na]+ 277.213798 172.2
[M-H]- 253.217304 167.2
[M+NH4]+ 272.258403 186.0
[M+K]+ 293.187738 170.1
[M+H-H2O]+ 237.221840 164.1
[M+HCOO]- 299.222781 185.7
[M+CH3COO]- 313.238431 199.5
[M+Na-2H]- 275.199246 165.9
[M]+ 254.22403142 171.7
[M]- 254.22512858 171.7
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