CID 3019984

4-(3-oxobutyl)phenyl formate

Structural Information

Molecular Formula
C11H12O3
SMILES
CC(=O)CCC1=CC=C(C=C1)OC=O
InChI
InChI=1S/C11H12O3/c1-9(13)2-3-10-4-6-11(7-5-10)14-8-12/h4-8H,2-3H2,1H3
InChIKey
ZZFMJIBHZZTLPK-UHFFFAOYSA-N
Compound name
[4-(3-oxobutyl)phenyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

192.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 139.5
[M+Na]+ 215.067858 147.2
[M-H]- 191.071364 143.2
[M+NH4]+ 210.112463 159.0
[M+K]+ 231.041798 145.7
[M+H-H2O]+ 175.075900 133.5
[M+HCOO]- 237.076841 163.5
[M+CH3COO]- 251.092491 183.6
[M+Na-2H]- 213.053306 144.8
[M]+ 192.07809142 142.8
[M]- 192.07918858 142.8
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