CID 81432

3,4,5-triethoxybenzoic acid

Structural Information

Molecular Formula
C13H18O5
SMILES
CCOC1=CC(=CC(=C1OCC)OCC)C(=O)O
InChI
InChI=1S/C13H18O5/c1-4-16-10-7-9(13(14)15)8-11(17-5-2)12(10)18-6-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKey
YCENSLDYFDZUMO-UHFFFAOYSA-N
Compound name
3,4,5-triethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

327
Patents

254.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 155.1
[M+Na]+ 277.10464 162.8
[M-H]- 253.10814 157.7
[M+NH4]+ 272.14924 172.0
[M+K]+ 293.07858 161.8
[M+H-H2O]+ 237.11268 148.9
[M+HCOO]- 299.11362 177.1
[M+CH3COO]- 313.12927 194.6
[M+Na-2H]- 275.09009 157.6
[M]+ 254.11487 161.7
[M]- 254.11597 161.7
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