CID 3709816

66422-54-6

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(=O)CCC1=CC=C(C=C1)OCC2CO2
InChI
InChI=1S/C13H16O3/c1-10(14)2-3-11-4-6-12(7-5-11)15-8-13-9-16-13/h4-7,13H,2-3,8-9H2,1H3
InChIKey
SEODQXPJJBNKLF-UHFFFAOYSA-N
Compound name
4-[4-(oxiran-2-ylmethoxy)phenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 148.1
[M+Na]+ 243.09916 156.7
[M-H]- 219.10266 156.2
[M+NH4]+ 238.14376 160.6
[M+K]+ 259.07310 155.4
[M+H-H2O]+ 203.10720 140.8
[M+HCOO]- 265.10814 170.7
[M+CH3COO]- 279.12379 192.0
[M+Na-2H]- 241.08461 153.8
[M]+ 220.10939 154.5
[M]- 220.11049 154.5
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

No patent data available for this compound.