CID 57772

Ethyl 3,5-dimethyl-4-propoxybenzoate

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCOC1=C(C=C(C=C1C)C(=O)OCC)C
InChI
InChI=1S/C14H20O3/c1-5-7-17-13-10(3)8-12(9-11(13)4)14(15)16-6-2/h8-9H,5-7H2,1-4H3
InChIKey
WYSMCOXLYZULTP-UHFFFAOYSA-N
Compound name
ethyl 3,5-dimethyl-4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.14125 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.148526 153.4
[M+Na]+ 259.130468 161.5
[M-H]- 235.133974 157.4
[M+NH4]+ 254.175073 172.1
[M+K]+ 275.104408 160.0
[M+H-H2O]+ 219.138510 147.4
[M+HCOO]- 281.139451 176.3
[M+CH3COO]- 295.155101 195.3
[M+Na-2H]- 257.115916 155.8
[M]+ 236.14070142 159.3
[M]- 236.14179858 159.3
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.