CID 134442

3-methoxypropionic acid

Structural Information

Molecular Formula
C4H8O3
SMILES
COCCC(=O)O
InChI
InChI=1S/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey
YSIKHBWUBSFBRZ-UHFFFAOYSA-N
Compound name
3-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7441
Patents

104.04734 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.05462 117.9
[M+Na]+ 127.03656 125.6
[M-H]- 103.04006 117.2
[M+NH4]+ 122.08116 140.3
[M+K]+ 143.01050 126.2
[M+H-H2O]+ 87.044600 113.9
[M+HCOO]- 149.04554 140.8
[M+CH3COO]- 163.06119 164.3
[M+Na-2H]- 125.02201 124.3
[M]+ 104.04679 119.5
[M]- 104.04789 119.5
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