CID 245421

4-oxo-4-propoxybutanoic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
CCCOC(=O)CCC(=O)O
InChI
InChI=1S/C7H12O4/c1-2-5-11-7(10)4-3-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey
PDOSDCQRPAABHW-UHFFFAOYSA-N
Compound name
4-oxo-4-propoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

482
Patents

160.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 133.4
[M+Na]+ 183.062778 140.0
[M-H]- 159.066284 132.3
[M+NH4]+ 178.107383 153.5
[M+K]+ 199.036718 140.2
[M+H-H2O]+ 143.070820 128.8
[M+HCOO]- 205.071761 154.8
[M+CH3COO]- 219.087411 174.7
[M+Na-2H]- 181.048226 137.0
[M]+ 160.07301142 136.2
[M]- 160.07410858 136.2
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

patents stripe