CID 8857

Ethyl acetate

Structural Information

Molecular Formula
C4H8O2
SMILES
CCOC(=O)C
InChI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey
XEKOWRVHYACXOJ-UHFFFAOYSA-N
Compound name
ethyl acetate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9214
References

341570
Patents

88.05243 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 114.1
[M+Na]+ 111.04165 122.4
[M-H]- 87.045154 115.0
[M+NH4]+ 106.08625 138.1
[M+K]+ 127.01559 123.6
[M+H-H2O]+ 71.049690 110.3
[M+HCOO]- 133.05063 138.4
[M+CH3COO]- 147.06628 164.3
[M+Na-2H]- 109.02710 121.2
[M]+ 88.051881 116.2
[M]- 88.052979 116.2
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