CID 61007

4-(4-methoxyphenyl)-2-butanone

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(=O)CCC1=CC=C(C=C1)OC
InChI
InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3
InChIKey
PCBSXBYCASFXTM-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

2097
Patents

178.09938 Da
Monoisotopic Mass

2.1
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