CID 80809

1-hexanone, 1-(4-methoxyphenyl)-

Structural Information

Molecular Formula
C13H18O2
SMILES
CCCCCC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C13H18O2/c1-3-4-5-6-13(14)11-7-9-12(15-2)10-8-11/h7-10H,3-6H2,1-2H3
InChIKey
GDNTZLJAPCYKJR-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

206.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.13796 147.3
[M+Na]+ 229.11990 153.9
[M-H]- 205.12340 150.6
[M+NH4]+ 224.16450 166.4
[M+K]+ 245.09384 152.0
[M+H-H2O]+ 189.12794 141.1
[M+HCOO]- 251.12888 170.2
[M+CH3COO]- 265.14453 188.5
[M+Na-2H]- 227.10535 151.4
[M]+ 206.13013 150.6
[M]- 206.13123 150.6
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