CID 64813

3-(4-methoxyphenyl)-2-methylpropanal

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(CC1=CC=C(C=C1)OC)C=O
InChI
InChI=1S/C11H14O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-6,8-9H,7H2,1-2H3
InChIKey
VLFBSPUPYFTTNF-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-methylpropanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3885
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