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 158.9
[M+Na]+ 324.05697 167.0
[M-H]- 300.06047 167.6
[M+NH4]+ 319.10157 177.5
[M+K]+ 340.03091 160.7
[M+H-H2O]+ 284.06501 158.4
[M+HCOO]- 346.06595 174.2
[M+CH3COO]- 360.08160 199.5
[M+Na-2H]- 322.04242 161.7
[M]+ 301.06720 172.1
[M]- 301.06830 172.1
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.