CID 550764

2-methylbutyl dodecanoate

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

0
References

8
Patents

270.2559 Da
Monoisotopic Mass

7.0
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

literature stripe

Patent stripe

patents stripe