CID 2734685

4-octylbenzaldehyde

Structural Information

Molecular Formula
C15H22O
SMILES
CCCCCCCCC1=CC=C(C=C1)C=O
InChI
InChI=1S/C15H22O/c1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14/h9-13H,2-8H2,1H3
InChIKey
IHKVZPVHTKOSLW-UHFFFAOYSA-N
Compound name
4-octylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

433
Patents

218.16707 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.17435 152.9
[M+Na]+ 241.15629 159.0
[M-H]- 217.15979 155.7
[M+NH4]+ 236.20089 171.7
[M+K]+ 257.13023 155.5
[M+H-H2O]+ 201.16433 146.4
[M+HCOO]- 263.16527 175.9
[M+CH3COO]- 277.18092 191.8
[M+Na-2H]- 239.14174 157.2
[M]+ 218.16652 156.1
[M]- 218.16762 156.1
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