CID 11053234

1,5-pentanedioic acid monobenzyl ester

Structural Information

Molecular Formula
C12H14O4
SMILES
C1=CC=C(C=C1)COC(=O)CCCC(=O)O
InChI
InChI=1S/C12H14O4/c13-11(14)7-4-8-12(15)16-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
InChIKey
WRSDJJXJDSEUSQ-UHFFFAOYSA-N
Compound name
5-oxo-5-phenylmethoxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

754
Patents

222.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 149.1
[M+Na]+ 245.078418 154.7
[M-H]- 221.081924 150.8
[M+NH4]+ 240.123023 166.3
[M+K]+ 261.052358 153.0
[M+H-H2O]+ 205.086460 142.7
[M+HCOO]- 267.087401 170.5
[M+CH3COO]- 281.103051 185.1
[M+Na-2H]- 243.063866 152.7
[M]+ 222.08865142 151.2
[M]- 222.08974858 151.2
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

patents stripe