CID 95544

Ethyl 2-acetyl-3-methylbutanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CCOC(=O)C(C(C)C)C(=O)C
InChI
InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
InChIKey
DMIFFKCVURTPTG-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

228
Patents

172.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 138.8
[M+Na]+ 195.09916 144.6
[M-H]- 171.10266 139.0
[M+NH4]+ 190.14376 159.1
[M+K]+ 211.07310 145.7
[M+H-H2O]+ 155.10720 134.1
[M+HCOO]- 217.10814 158.9
[M+CH3COO]- 231.12379 183.2
[M+Na-2H]- 193.08461 139.5
[M]+ 172.10939 141.6
[M]- 172.11049 141.6
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