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]+ 265.179826 163.3
[M+Na]+ 287.161768 169.8
[M-H]- 263.165274 166.3
[M+NH4]+ 282.206373 180.4
[M+K]+ 303.135708 167.2
[M+H-H2O]+ 247.169810 156.3
[M+HCOO]- 309.170751 186.4
[M+CH3COO]- 323.186401 199.9
[M+Na-2H]- 285.147216 166.4
[M]+ 264.17200142 170.2
[M]- 264.17309858 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