CID 2063822

4-butoxy-3-methoxybenzaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

208.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 144.6
[M+Na]+ 231.099158 152.8
[M-H]- 207.102664 148.4
[M+NH4]+ 226.143763 164.0
[M+K]+ 247.073098 151.3
[M+H-H2O]+ 191.107200 138.5
[M+HCOO]- 253.108141 169.1
[M+CH3COO]- 267.123791 187.9
[M+Na-2H]- 229.084606 150.0
[M]+ 208.10939142 150.1
[M]- 208.11048858 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

literature stripe

Patent stripe

patents stripe