CID 3864207

Methyl 4-(3-methoxy-3-oxopropanoyl)benzoate

Structural Information

Molecular Formula
C12H12O5
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C12H12O5/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6H,7H2,1-2H3
InChIKey
PAGMDUGVIOXELP-UHFFFAOYSA-N
Compound name
methyl 4-(3-methoxy-3-oxopropanoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

236.06847 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 148.6
[M+Na]+ 259.05769 155.7
[M-H]- 235.06119 152.4
[M+NH4]+ 254.10229 166.2
[M+K]+ 275.03163 155.5
[M+H-H2O]+ 219.06573 142.4
[M+HCOO]- 281.06667 171.0
[M+CH3COO]- 295.08232 190.4
[M+Na-2H]- 257.04314 151.1
[M]+ 236.06792 153.2
[M]- 236.06902 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe