CID 610139

Diethyl 5-(hydroxymethyl)isophthalate

Structural Information

Molecular Formula
C13H16O5
SMILES
CCOC(=O)C1=CC(=CC(=C1)CO)C(=O)OCC
InChI
InChI=1S/C13H16O5/c1-3-17-12(15)10-5-9(8-14)6-11(7-10)13(16)18-4-2/h5-7,14H,3-4,8H2,1-2H3
InChIKey
AMRPMZYDTZVKTP-UHFFFAOYSA-N
Compound name
diethyl 5-(hydroxymethyl)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

282
Patents

252.09978 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.9
[M+Na]+ 275.08900 161.9
[M-H]- 251.09250 157.3
[M+NH4]+ 270.13360 171.5
[M+K]+ 291.06294 160.8
[M+H-H2O]+ 235.09704 148.7
[M+HCOO]- 297.09798 176.2
[M+CH3COO]- 311.11363 192.1
[M+Na-2H]- 273.07445 156.8
[M]+ 252.09923 159.6
[M]- 252.10033 159.6
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