CID 8788

Succinic acid monobenzyl ester

Structural Information

Molecular Formula
C11H12O4
SMILES
C1=CC=C(C=C1)COC(=O)CCC(=O)O
InChI
InChI=1S/C11H12O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKey
UGUBQKZSNQWWEV-UHFFFAOYSA-N
Compound name
4-oxo-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

1010
Patents

208.07356 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 145.0
[M+Na]+ 231.06278 155.6
[M+NH4]+ 226.10738 151.5
[M+K]+ 247.03672 150.9
[M-H]- 207.06628 144.9
[M+Na-2H]- 229.04823 149.9
[M]+ 208.07301 146.2
[M]- 208.07411 146.2
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