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

4
Patents

254.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 169.7
[M+Na]+ 277.21380 172.2
[M-H]- 253.21730 167.2
[M+NH4]+ 272.25840 186.0
[M+K]+ 293.18774 170.1
[M+H-H2O]+ 237.22184 164.1
[M+HCOO]- 299.22278 185.7
[M+CH3COO]- 313.23843 199.5
[M+Na-2H]- 275.19925 165.9
[M]+ 254.22403 171.7
[M]- 254.22513 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