CID 592471

3-butoxy-4-methoxybenzaldehyde

Structural Information

Molecular Formula
C12H16O3
SMILES
CCCCOC1=C(C=CC(=C1)C=O)OC
InChI
InChI=1S/C12H16O3/c1-3-4-7-15-12-8-10(9-13)5-6-11(12)14-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKey
CSSRHTDXZIBTMI-UHFFFAOYSA-N
Compound name
3-butoxy-4-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

239
Patents

208.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 144.6
[M+Na]+ 231.09916 152.8
[M-H]- 207.10266 148.4
[M+NH4]+ 226.14376 164.0
[M+K]+ 247.07310 151.3
[M+H-H2O]+ 191.10720 138.5
[M+HCOO]- 253.10814 169.1
[M+CH3COO]- 267.12379 187.9
[M+Na-2H]- 229.08461 150.0
[M]+ 208.10939 150.1
[M]- 208.11049 150.1
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