CID 4164198

5-(2-hydroxy-5-methylphenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC1=CC(=C(C=C1)O)C(=O)CCCC(=O)O
InChI
InChI=1S/C12H14O4/c1-8-5-6-11(14)9(7-8)10(13)3-2-4-12(15)16/h5-7,14H,2-4H2,1H3,(H,15,16)
InChIKey
LSRKEDUXVFACQU-UHFFFAOYSA-N
Compound name
5-(2-hydroxy-5-methylphenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.0892 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 149.0
[M+Na]+ 245.07842 159.6
[M+NH4]+ 240.12302 154.9
[M+K]+ 261.05236 155.4
[M-H]- 221.08192 148.4
[M+Na-2H]- 243.06387 152.6
[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

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Patent stripe

No patent data available for this compound.