CID 308541

4-(ethoxymethyl)benzoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
CCOCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H12O3/c1-2-13-7-8-3-5-9(6-4-8)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
XSNKLGMYKSJLHQ-UHFFFAOYSA-N
Compound name
4-(ethoxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

180.07864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.0
[M+Na]+ 203.06786 144.4
[M-H]- 179.07136 139.5
[M+NH4]+ 198.11246 156.4
[M+K]+ 219.04180 142.9
[M+H-H2O]+ 163.07590 131.4
[M+HCOO]- 225.07684 159.7
[M+CH3COO]- 239.09249 178.9
[M+Na-2H]- 201.05331 142.3
[M]+ 180.07809 138.8
[M]- 180.07919 138.8
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

patents stripe