CID 3017504

2,2-diethoxyacetic acid

Structural Information

Molecular Formula
C6H12O4
SMILES
CCOC(C(=O)O)OCC
InChI
InChI=1S/C6H12O4/c1-3-9-6(5(7)8)10-4-2/h6H,3-4H2,1-2H3,(H,7,8)
InChIKey
WFVKIANRKSZMGB-UHFFFAOYSA-N
Compound name
2,2-diethoxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

463
Patents

148.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.08084 130.2
[M+Na]+ 171.06278 136.7
[M-H]- 147.06628 129.1
[M+NH4]+ 166.10738 150.7
[M+K]+ 187.03672 137.8
[M+H-H2O]+ 131.07082 125.6
[M+HCOO]- 193.07176 151.7
[M+CH3COO]- 207.08741 173.3
[M+Na-2H]- 169.04823 134.3
[M]+ 148.07301 133.4
[M]- 148.07411 133.4
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