CID 161921

2-ethylhexanoic anhydride

Structural Information

Molecular Formula
C16H30O3
SMILES
CCCCC(CC)C(=O)OC(=O)C(CC)CCCC
InChI
InChI=1S/C16H30O3/c1-5-9-11-13(7-3)15(17)19-16(18)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3
InChIKey
TVPCUVQDVRZTAL-UHFFFAOYSA-N
Compound name
2-ethylhexanoyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

836
Patents

270.21948 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.226756 172.2
[M+Na]+ 293.208698 175.2
[M-H]- 269.212204 171.1
[M+NH4]+ 288.253303 188.6
[M+K]+ 309.182638 174.4
[M+H-H2O]+ 253.216740 166.1
[M+HCOO]- 315.217681 189.9
[M+CH3COO]- 329.233331 203.4
[M+Na-2H]- 291.194146 169.0
[M]+ 270.21893142 177.5
[M]- 270.22002858 177.5
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