CID 9815474

Ethyl butyryl lactate

Structural Information

Molecular Formula
C9H16O4
SMILES
CCCC(=O)OC(C)C(=O)OCC
InChI
InChI=1S/C9H16O4/c1-4-6-8(10)13-7(3)9(11)12-5-2/h7H,4-6H2,1-3H3
InChIKey
RBNOGZRVVHLYKT-UHFFFAOYSA-N
Compound name
(1-ethoxy-1-oxopropan-2-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

86
Patents

188.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.1
[M+Na]+ 211.09408 148.2
[M-H]- 187.09758 142.2
[M+NH4]+ 206.13868 161.9
[M+K]+ 227.06802 149.3
[M+H-H2O]+ 171.10212 137.1
[M+HCOO]- 233.10306 163.4
[M+CH3COO]- 247.11871 183.6
[M+Na-2H]- 209.07953 144.0
[M]+ 188.10431 146.9
[M]- 188.10541 146.9
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