CID 8788

103-40-2

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
2
Annotation Hits

32
References

1116
Patents

208.07356 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.080836 144.4
[M+Na]+ 231.062778 150.5
[M-H]- 207.066284 146.4
[M+NH4]+ 226.107383 162.2
[M+K]+ 247.036718 149.0
[M+H-H2O]+ 191.070820 138.2
[M+HCOO]- 253.071761 166.1
[M+CH3COO]- 267.087411 182.1
[M+Na-2H]- 229.048226 148.6
[M]+ 208.07301142 146.2
[M]- 208.07410858 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