CID 101617

(1-phenylpentyl) hydrogen succinate

Structural Information

Molecular Formula
C15H20O4
SMILES
CCCCC(C1=CC=CC=C1)OC(=O)CCC(=O)O
InChI
InChI=1S/C15H20O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,13H,2-3,9-11H2,1H3,(H,16,17)
InChIKey
NIACDRXJTWKKRD-UHFFFAOYSA-N
Compound name
4-oxo-4-(1-phenylpentoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.13617 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 163.2
[M+Na]+ 287.12539 167.2
[M-H]- 263.12889 164.4
[M+NH4]+ 282.16999 178.6
[M+K]+ 303.09933 165.4
[M+H-H2O]+ 247.13343 156.3
[M+HCOO]- 309.13437 182.5
[M+CH3COO]- 323.15002 195.0
[M+Na-2H]- 285.11084 163.9
[M]+ 264.13562 165.7
[M]- 264.13672 165.7
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