CID 2219297

3-ethoxy-4-propoxybenzoic acid

Structural Information

Molecular Formula
C12H16O4
SMILES
CCCOC1=C(C=C(C=C1)C(=O)O)OCC
InChI
InChI=1S/C12H16O4/c1-3-7-16-10-6-5-9(12(13)14)8-11(10)15-4-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
LYELHFOIWWRZNU-UHFFFAOYSA-N
Compound name
3-ethoxy-4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 148.5
[M+Na]+ 247.09408 155.9
[M-H]- 223.09758 150.9
[M+NH4]+ 242.13868 166.4
[M+K]+ 263.06802 154.5
[M+H-H2O]+ 207.10212 142.5
[M+HCOO]- 269.10306 170.7
[M+CH3COO]- 283.11871 188.2
[M+Na-2H]- 245.07953 152.1
[M]+ 224.10431 152.9
[M]- 224.10541 152.9
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

No patent data available for this compound.