CID 199194

Succinic acid, alpha-butyl-p-chlorobenzyl ester

Structural Information

Molecular Formula
C15H19ClO4
SMILES
C1=CC(=CC=C1CCCCCOC(=O)CCC(=O)O)Cl
InChI
InChI=1S/C15H19ClO4/c16-13-7-5-12(6-8-13)4-2-1-3-11-20-15(19)10-9-14(17)18/h5-8H,1-4,9-11H2,(H,17,18)
InChIKey
LCPXTPZKKXGDAK-UHFFFAOYSA-N
Compound name
4-[5-(4-chlorophenyl)pentoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0972 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10448 167.1
[M+Na]+ 321.08642 173.2
[M-H]- 297.08992 168.6
[M+NH4]+ 316.13102 182.4
[M+K]+ 337.06036 168.8
[M+H-H2O]+ 281.09446 161.3
[M+HCOO]- 343.09540 183.0
[M+CH3COO]- 357.11105 199.0
[M+Na-2H]- 319.07187 168.2
[M]+ 298.09665 172.8
[M]- 298.09775 172.8
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.