CID 79813

4-butoxybenzaldehyde

Structural Information

Molecular Formula
C11H14O2
SMILES
CCCCOC1=CC=C(C=C1)C=O
InChI
InChI=1S/C11H14O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,9H,2-3,8H2,1H3
InChIKey
XHWMNHADTZZHGI-UHFFFAOYSA-N
Compound name
4-butoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1317
Patents

178.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.5
[M+Na]+ 201.08860 145.3
[M-H]- 177.09210 141.2
[M+NH4]+ 196.13320 157.9
[M+K]+ 217.06254 143.4
[M+H-H2O]+ 161.09664 131.7
[M+HCOO]- 223.09758 162.2
[M+CH3COO]- 237.11323 181.7
[M+Na-2H]- 199.07405 144.1
[M]+ 178.09883 140.8
[M]- 178.09993 140.8
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