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

45
Patents

236.06847 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.075746 148.6
[M+Na]+ 259.057688 155.7
[M-H]- 235.061194 152.4
[M+NH4]+ 254.102293 166.2
[M+K]+ 275.031628 155.5
[M+H-H2O]+ 219.065730 142.4
[M+HCOO]- 281.066671 171.0
[M+CH3COO]- 295.082321 190.4
[M+Na-2H]- 257.043136 151.1
[M]+ 236.06792142 153.2
[M]- 236.06901858 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