CID 181659

3-(benzyloxy)-3-oxopropanoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
C1=CC=C(C=C1)COC(=O)CC(=O)O
InChI
InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey
CFLAHQSWDKNWPW-UHFFFAOYSA-N
Compound name
3-oxo-3-phenylmethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

828
Patents

194.0579 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 139.7
[M+Na]+ 217.047118 146.2
[M-H]- 193.050624 141.9
[M+NH4]+ 212.091723 158.0
[M+K]+ 233.021058 145.0
[M+H-H2O]+ 177.055160 133.8
[M+HCOO]- 239.056101 161.8
[M+CH3COO]- 253.071751 179.1
[M+Na-2H]- 215.032566 144.4
[M]+ 194.05735142 141.1
[M]- 194.05844858 141.1
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