CID 59862

104502-49-0

Structural Information

Molecular Formula
C13H20BrNO2
SMILES
CC1=C(C(=O)OC1(C)CN2CCCCCC2)Br
InChI
InChI=1S/C13H20BrNO2/c1-10-11(14)12(16)17-13(10,2)9-15-7-5-3-4-6-8-15/h3-9H2,1-2H3
InChIKey
YRZKWGYROZTWQU-UHFFFAOYSA-N
Compound name
5-(azepan-1-ylmethyl)-3-bromo-4,5-dimethylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.06775 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07503 162.9
[M+Na]+ 324.05697 163.2
[M+NH4]+ 319.10157 167.6
[M+K]+ 340.03091 164.4
[M-H]- 300.06047 164.3
[M+Na-2H]- 322.04242 164.7
[M]+ 301.06720 162.3
[M]- 301.06830 162.3
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.