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

209
Patents

200.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.148526 148.6
[M+Na]+ 223.130468 153.8
[M-H]- 199.133974 148.4
[M+NH4]+ 218.175073 167.9
[M+K]+ 239.104408 153.9
[M+H-H2O]+ 183.138510 143.4
[M+HCOO]- 245.139451 169.0
[M+CH3COO]- 259.155101 188.2
[M+Na-2H]- 221.115916 149.4
[M]+ 200.14070142 152.8
[M]- 200.14179858 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