CID 20508399

3-ethoxybutanoic acid

Structural Information

Molecular Formula
C6H12O3
SMILES
CCOC(C)CC(=O)O
InChI
InChI=1S/C6H12O3/c1-3-9-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
OPXOAENGHZNGBT-UHFFFAOYSA-N
Compound name
3-ethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1152
Patents

132.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 127.5
[M+Na]+ 155.067858 134.2
[M-H]- 131.071364 126.5
[M+NH4]+ 150.112463 148.8
[M+K]+ 171.041798 134.7
[M+H-H2O]+ 115.075900 123.2
[M+HCOO]- 177.076841 148.8
[M+CH3COO]- 191.092491 171.2
[M+Na-2H]- 153.053306 131.6
[M]+ 132.07809142 129.3
[M]- 132.07918858 129.3
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