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 147.8
[M+Na]+ 245.07842 154.8
[M-H]- 221.08192 148.9
[M+NH4]+ 240.12302 164.8
[M+K]+ 261.05236 152.3
[M+H-H2O]+ 205.08646 142.2
[M+HCOO]- 267.08740 167.6
[M+CH3COO]- 281.10305 185.8
[M+Na-2H]- 243.06387 149.6
[M]+ 222.08865 148.9
[M]- 222.08975 148.9
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

No patent data available for this compound.