CID 141755603

Schembl22076564

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]+ 239.09140 151.0
[M+Na]+ 261.07334 157.3
[M-H]- 237.07684 153.3
[M+NH4]+ 256.11794 167.8
[M+K]+ 277.04728 156.9
[M+H-H2O]+ 221.08138 144.8
[M+HCOO]- 283.08232 171.6
[M+CH3COO]- 297.09797 188.8
[M+Na-2H]- 259.05879 152.9
[M]+ 238.08357 154.3
[M]- 238.08467 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