CID 606456

5-hydroxy-isophthalic acid diethyl ester

Structural Information

Molecular Formula
C12H14O5
SMILES
CCOC(=O)C1=CC(=CC(=C1)O)C(=O)OCC
InChI
InChI=1S/C12H14O5/c1-3-16-11(14)8-5-9(7-10(13)6-8)12(15)17-4-2/h5-7,13H,3-4H2,1-2H3
InChIKey
PUZBTHGPBGQFLW-UHFFFAOYSA-N
Compound name
diethyl 5-hydroxybenzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

205
Patents

238.08412 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 150.2
[M+Na]+ 261.073338 157.6
[M-H]- 237.076844 152.8
[M+NH4]+ 256.117943 167.4
[M+K]+ 277.047278 156.8
[M+H-H2O]+ 221.081380 144.2
[M+HCOO]- 283.082321 171.8
[M+CH3COO]- 297.097971 189.1
[M+Na-2H]- 259.058786 152.6
[M]+ 238.08357142 154.5
[M]- 238.08466858 154.5
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