CID 160064

2-ethylhexyl 7-methyloctanoate

Structural Information

Molecular Formula
C17H34O2
SMILES
CCCCC(CC)COC(=O)CCCCCC(C)C
InChI
InChI=1S/C17H34O2/c1-5-7-12-16(6-2)14-19-17(18)13-10-8-9-11-15(3)4/h15-16H,5-14H2,1-4H3
InChIKey
NAGVKZOTMXGCCA-UHFFFAOYSA-N
Compound name
2-ethylhexyl 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2403
Patents

270.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.26318 175.5
[M+Na]+ 293.24512 178.0
[M-H]- 269.24862 174.1
[M+NH4]+ 288.28972 192.1
[M+K]+ 309.21906 176.6
[M+H-H2O]+ 253.25316 169.3
[M+HCOO]- 315.25410 193.4
[M+CH3COO]- 329.26975 205.1
[M+Na-2H]- 291.23057 172.9
[M]+ 270.25535 181.2
[M]- 270.25645 181.2
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

patents stripe