CID 21827747

3-(3-methoxyphenyl)butan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

178.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.106656 137.7
[M+Na]+ 201.088598 145.0
[M-H]- 177.092104 141.6
[M+NH4]+ 196.133203 158.0
[M+K]+ 217.062538 144.1
[M+H-H2O]+ 161.096640 132.1
[M+HCOO]- 223.097581 160.4
[M+CH3COO]- 237.113231 183.4
[M+Na-2H]- 199.074046 141.8
[M]+ 178.09883142 139.7
[M]- 178.09992858 139.7
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