CID 19939354

2-(4-methoxyphenyl)butanal

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

178.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.8
[M+Na]+ 201.08860 145.3
[M-H]- 177.09210 141.5
[M+NH4]+ 196.13320 158.1
[M+K]+ 217.06254 143.9
[M+H-H2O]+ 161.09664 132.0
[M+HCOO]- 223.09758 161.4
[M+CH3COO]- 237.11323 182.5
[M+Na-2H]- 199.07405 143.1
[M]+ 178.09883 140.4
[M]- 178.09993 140.4
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