CID 95007

Butanoic acid, 2-butoxy-2-oxoethyl ester

Structural Information

Molecular Formula
C10H18O4
SMILES
CCCCOC(=O)COC(=O)CCC
InChI
InChI=1S/C10H18O4/c1-3-5-7-13-10(12)8-14-9(11)6-4-2/h3-8H2,1-2H3
InChIKey
HPIYZRUOQOGMEY-UHFFFAOYSA-N
Compound name
(2-butoxy-2-oxoethyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12779 146.8
[M+Na]+ 225.10973 152.6
[M-H]- 201.11323 146.6
[M+NH4]+ 220.15433 166.0
[M+K]+ 241.08367 153.0
[M+H-H2O]+ 185.11777 141.4
[M+HCOO]- 247.11871 168.8
[M+CH3COO]- 261.13436 185.7
[M+Na-2H]- 223.09518 149.4
[M]+ 202.11996 152.7
[M]- 202.12106 152.7
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

No patent data available for this compound.