CID 44149332

Isooctyl nonan-1-oate

Structural Information

Molecular Formula
C17H34O2
SMILES
CCCCCCCCC(=O)OCCCCCC(C)C
InChI
InChI=1S/C17H34O2/c1-4-5-6-7-8-11-14-17(18)19-15-12-9-10-13-16(2)3/h16H,4-15H2,1-3H3
InChIKey
PJFUXKUGWYCBQR-UHFFFAOYSA-N
Compound name
6-methylheptyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

270.2559 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.263176 175.3
[M+Na]+ 293.245118 177.9
[M-H]- 269.248624 173.7
[M+NH4]+ 288.289723 191.9
[M+K]+ 309.219058 176.0
[M+H-H2O]+ 253.253160 168.8
[M+HCOO]- 315.254101 194.2
[M+CH3COO]- 329.269751 204.3
[M+Na-2H]- 291.230566 173.9
[M]+ 270.25535142 181.6
[M]- 270.25644858 181.6
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