CID 2759700

5-(3-methoxyphenyl)-5-oxovaleric acid

Structural Information

Molecular Formula
C12H14O4
SMILES
COC1=CC=CC(=C1)C(=O)CCCC(=O)O
InChI
InChI=1S/C12H14O4/c1-16-10-5-2-4-9(8-10)11(13)6-3-7-12(14)15/h2,4-5,8H,3,6-7H2,1H3,(H,14,15)
InChIKey
LMMKFQCREXZAJN-UHFFFAOYSA-N
Compound name
5-(3-methoxyphenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 148.8
[M+Na]+ 245.07842 159.5
[M+NH4]+ 240.12302 155.1
[M+K]+ 261.05236 154.8
[M-H]- 221.08192 148.7
[M+Na-2H]- 243.06387 153.2
[M]+ 222.08865 150.0
[M]- 222.08975 150.0
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.