CID 3085706

2-(2,6-dimethylphenoxy)acetaldehyde

Structural Information

Molecular Formula
C10H12O2
SMILES
CC1=C(C(=CC=C1)C)OCC=O
InChI
InChI=1S/C10H12O2/c1-8-4-3-5-9(2)10(8)12-7-6-11/h3-6H,7H2,1-2H3
InChIKey
SQGVKVASMZKZSW-UHFFFAOYSA-N
Compound name
2-(2,6-dimethylphenoxy)acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

60
Patents

164.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 131.9
[M+Na]+ 187.072938 141.1
[M-H]- 163.076444 136.2
[M+NH4]+ 182.117543 153.3
[M+K]+ 203.046878 139.6
[M+H-H2O]+ 147.080980 126.6
[M+HCOO]- 209.081921 156.9
[M+CH3COO]- 223.097571 179.8
[M+Na-2H]- 185.058386 138.4
[M]+ 164.08317142 135.3
[M]- 164.08426858 135.3
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