CID 141755603

Methyl 3-(1-hydroxy-3-methoxy-3-oxopropyl)benzoate

Structural Information

Molecular Formula
C12H14O5
SMILES
COC(=O)CC(C1=CC(=CC=C1)C(=O)OC)O
InChI
InChI=1S/C12H14O5/c1-16-11(14)7-10(13)8-4-3-5-9(6-8)12(15)17-2/h3-6,10,13H,7H2,1-2H3
InChIKey
NYAUVCYTISKBEJ-UHFFFAOYSA-N
Compound name
methyl 3-(1-hydroxy-3-methoxy-3-oxopropyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

238.08412 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 151.0
[M+Na]+ 261.073338 157.3
[M-H]- 237.076844 153.3
[M+NH4]+ 256.117943 167.8
[M+K]+ 277.047278 156.9
[M+H-H2O]+ 221.081380 144.8
[M+HCOO]- 283.082321 171.6
[M+CH3COO]- 297.097971 188.8
[M+Na-2H]- 259.058786 152.9
[M]+ 238.08357142 154.3
[M]- 238.08466858 154.3
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