CID 77815

3-ethyl-3-phenylglutaric acid

Structural Information

Molecular Formula
C13H16O4
SMILES
CCC(CC(=O)O)(CC(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C13H16O4/c1-2-13(8-11(14)15,9-12(16)17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKey
QGUKASLBZHWGCO-UHFFFAOYSA-N
Compound name
3-ethyl-3-phenylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

236.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 153.3
[M+Na]+ 259.094078 158.4
[M-H]- 235.097584 153.7
[M+NH4]+ 254.138683 169.2
[M+K]+ 275.068018 156.1
[M+H-H2O]+ 219.102120 147.7
[M+HCOO]- 281.103061 171.2
[M+CH3COO]- 295.118711 186.6
[M+Na-2H]- 257.079526 156.8
[M]+ 236.10431142 153.5
[M]- 236.10540858 153.5
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