CID 3865147

3-ethoxy-4-(heptyloxy)benzaldehyde

Structural Information

Molecular Formula
C16H24O3
SMILES
CCCCCCCOC1=C(C=C(C=C1)C=O)OCC
InChI
InChI=1S/C16H24O3/c1-3-5-6-7-8-11-19-15-10-9-14(13-17)12-16(15)18-4-2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKey
FWLWDQNMHMAMGL-UHFFFAOYSA-N
Compound name
3-ethoxy-4-heptoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

264.17255 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17983 163.3
[M+Na]+ 287.16177 169.8
[M-H]- 263.16527 166.3
[M+NH4]+ 282.20637 180.4
[M+K]+ 303.13571 167.2
[M+H-H2O]+ 247.16981 156.3
[M+HCOO]- 309.17075 186.4
[M+CH3COO]- 323.18640 199.9
[M+Na-2H]- 285.14722 166.4
[M]+ 264.17200 170.2
[M]- 264.17310 170.2
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