CID 1580153

4-butoxy-3-ethoxybenzaldehyde

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCOC1=C(C=C(C=C1)C=O)OCC
InChI
InChI=1S/C13H18O3/c1-3-5-8-16-12-7-6-11(10-14)9-13(12)15-4-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKey
GVCSYUPPGUVAPK-UHFFFAOYSA-N
Compound name
4-butoxy-3-ethoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

7
Patents

222.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 149.3
[M+Na]+ 245.11482 157.1
[M-H]- 221.11832 152.9
[M+NH4]+ 240.15942 168.2
[M+K]+ 261.08876 155.3
[M+H-H2O]+ 205.12286 143.0
[M+HCOO]- 267.12380 173.5
[M+CH3COO]- 281.13945 190.9
[M+Na-2H]- 243.10027 154.1
[M]+ 222.12505 155.2
[M]- 222.12615 155.2
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