CID 117828122

4-(4-hydroxybutyl)benzaldehyde

Structural Information

Molecular Formula
C11H14O2
SMILES
C1=CC(=CC=C1CCCCO)C=O
InChI
InChI=1S/C11H14O2/c12-8-2-1-3-10-4-6-11(9-13)7-5-10/h4-7,9,12H,1-3,8H2
InChIKey
VIWJTGKBVCGVBH-UHFFFAOYSA-N
Compound name
4-(4-hydroxybutyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

178.09938 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 138.2
[M+Na]+ 201.088598 145.6
[M-H]- 177.092104 140.4
[M+NH4]+ 196.133203 157.9
[M+K]+ 217.062538 142.8
[M+H-H2O]+ 161.096640 132.6
[M+HCOO]- 223.097581 161.4
[M+CH3COO]- 237.113231 179.0
[M+Na-2H]- 199.074046 144.3
[M]+ 178.09883142 139.6
[M]- 178.09992858 139.6
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