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]+ 179.10666 138.2
[M+Na]+ 201.08860 145.6
[M-H]- 177.09210 140.4
[M+NH4]+ 196.13320 157.9
[M+K]+ 217.06254 142.8
[M+H-H2O]+ 161.09664 132.6
[M+HCOO]- 223.09758 161.4
[M+CH3COO]- 237.11323 179.0
[M+Na-2H]- 199.07405 144.3
[M]+ 178.09883 139.6
[M]- 178.09993 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