CID 221066

Santicizer m-17

Structural Information

Molecular Formula
C13H14O6
SMILES
CCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OC
InChI
InChI=1S/C13H14O6/c1-3-18-11(14)8-19-13(16)10-7-5-4-6-9(10)12(15)17-2/h4-7H,3,8H2,1-2H3
InChIKey
OYMDOVKIWFMTAW-UHFFFAOYSA-N
Compound name
2-O-(2-ethoxy-2-oxoethyl) 1-O-methyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

266.07904 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 156.2
[M+Na]+ 289.06826 162.7
[M-H]- 265.07176 159.8
[M+NH4]+ 284.11286 172.5
[M+K]+ 305.04220 163.0
[M+H-H2O]+ 249.07630 149.5
[M+HCOO]- 311.07724 178.5
[M+CH3COO]- 325.09289 194.9
[M+Na-2H]- 287.05371 158.2
[M]+ 266.07849 162.5
[M]- 266.07959 162.5
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