CID 91162

Ethyl 2-acetylheptanoate

Structural Information

Molecular Formula
C11H20O3
SMILES
CCCCCC(C(=O)C)C(=O)OCC
InChI
InChI=1S/C11H20O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h10H,4-8H2,1-3H3
InChIKey
XIGZBCUFFUBWDM-UHFFFAOYSA-N
Compound name
ethyl 2-acetylheptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

286
Patents

200.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.14853 148.6
[M+Na]+ 223.13047 153.8
[M-H]- 199.13397 148.4
[M+NH4]+ 218.17507 167.9
[M+K]+ 239.10441 153.9
[M+H-H2O]+ 183.13851 143.4
[M+HCOO]- 245.13945 169.0
[M+CH3COO]- 259.15510 188.2
[M+Na-2H]- 221.11592 149.4
[M]+ 200.14070 152.8
[M]- 200.14180 152.8
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