CID 80316

Butyl 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C14H20O5
SMILES
CCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C14H20O5/c1-5-6-7-19-14(15)10-8-11(16-2)13(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3
InChIKey
GZRFAUJVAXSXMI-UHFFFAOYSA-N
Compound name
butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

268.13107 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.138346 159.3
[M+Na]+ 291.120288 167.1
[M-H]- 267.123794 163.2
[M+NH4]+ 286.164893 176.4
[M+K]+ 307.094228 166.8
[M+H-H2O]+ 251.128330 152.7
[M+HCOO]- 313.129271 182.5
[M+CH3COO]- 327.144921 199.4
[M+Na-2H]- 289.105736 161.8
[M]+ 268.13052142 168.1
[M]- 268.13161858 168.1
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