CID 96414

4-chloro-4'-methoxybutyrophenone

Structural Information

Molecular Formula
C11H13ClO2
SMILES
COC1=CC=C(C=C1)C(=O)CCCCl
InChI
InChI=1S/C11H13ClO2/c1-14-10-6-4-9(5-7-10)11(13)3-2-8-12/h4-7H,2-3,8H2,1H3
InChIKey
NGBTWDPPZFGUAY-UHFFFAOYSA-N
Compound name
4-chloro-1-(4-methoxyphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

143
Patents

212.06041 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06769 143.7
[M+Na]+ 235.04963 152.0
[M-H]- 211.05313 147.2
[M+NH4]+ 230.09423 163.5
[M+K]+ 251.02357 148.5
[M+H-H2O]+ 195.05767 138.7
[M+HCOO]- 257.05861 162.7
[M+CH3COO]- 271.07426 186.3
[M+Na-2H]- 233.03508 148.5
[M]+ 212.05986 148.3
[M]- 212.06096 148.3
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