CID 81005

1-methylethyl 3,4,5-trimethoxybenzoate

Structural Information

Molecular Formula
C13H18O5
SMILES
CC(C)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C13H18O5/c1-8(2)18-13(14)9-6-10(15-3)12(17-5)11(7-9)16-4/h6-8H,1-5H3
InChIKey
WSGQQLRXHFUPKV-UHFFFAOYSA-N
Compound name
propan-2-yl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

254.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.122696 154.4
[M+Na]+ 277.104638 162.4
[M-H]- 253.108144 158.5
[M+NH4]+ 272.149243 172.0
[M+K]+ 293.078578 162.9
[M+H-H2O]+ 237.112680 148.1
[M+HCOO]- 299.113621 177.0
[M+CH3COO]- 313.129271 197.3
[M+Na-2H]- 275.090086 156.2
[M]+ 254.11487142 162.2
[M]- 254.11596858 162.2
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