CID 572135

1-benzyl 3-methyl propanedioate

Structural Information

Molecular Formula
C11H12O4
SMILES
COC(=O)CC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H12O4/c1-14-10(12)7-11(13)15-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
IAUZDBFOEWAQFE-UHFFFAOYSA-N
Compound name
3-O-benzyl 1-O-methyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

515
Patents

208.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 143.9
[M+Na]+ 231.06278 150.5
[M-H]- 207.06628 147.4
[M+NH4]+ 226.10738 162.5
[M+K]+ 247.03672 150.1
[M+H-H2O]+ 191.07082 137.6
[M+HCOO]- 253.07176 167.2
[M+CH3COO]- 267.08741 184.1
[M+Na-2H]- 229.04823 148.7
[M]+ 208.07301 147.6
[M]- 208.07411 147.6
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