CID 4193578

3,4,5-trimethoxybenzaldehyde dimethyl acetal

Structural Information

Molecular Formula
C12H18O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(OC)OC
InChI
InChI=1S/C12H18O5/c1-13-9-6-8(12(16-4)17-5)7-10(14-2)11(9)15-3/h6-7,12H,1-5H3
InChIKey
PEZMUQHWXSFOIK-UHFFFAOYSA-N
Compound name
5-(dimethoxymethyl)-1,2,3-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

242.11542 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.12270 151.2
[M+Na]+ 265.10464 159.5
[M-H]- 241.10814 155.4
[M+NH4]+ 260.14924 169.4
[M+K]+ 281.07858 160.3
[M+H-H2O]+ 225.11268 144.9
[M+HCOO]- 287.11362 174.9
[M+CH3COO]- 301.12927 194.9
[M+Na-2H]- 263.09009 154.7
[M]+ 242.11487 160.1
[M]- 242.11597 160.1
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