CID 9818362

Sdz-lap-977

Structural Information

Molecular Formula
C18H20O5
SMILES
COC1=CC(=C(C=C1)OC)CCC2=CC(=C(C=C2)O)C(=O)OC
InChI
InChI=1S/C18H20O5/c1-21-14-7-9-17(22-2)13(11-14)6-4-12-5-8-16(19)15(10-12)18(20)23-3/h5,7-11,19H,4,6H2,1-3H3
InChIKey
GZOFTOHENYHNMS-UHFFFAOYSA-N
Compound name
methyl 5-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

316.13107 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.138346 172.3
[M+Na]+ 339.120288 180.0
[M-H]- 315.123794 178.2
[M+NH4]+ 334.164893 186.4
[M+K]+ 355.094228 177.5
[M+H-H2O]+ 299.128330 164.4
[M+HCOO]- 361.129271 194.0
[M+CH3COO]- 375.144921 205.9
[M+Na-2H]- 337.105736 173.9
[M]+ 316.13052142 178.3
[M]- 316.13161858 178.3
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