CID 59858

Brn 4689508

Structural Information

Molecular Formula
C13H20ClNO2
SMILES
CC1=C(C(=O)OC1(C)CN2CCCCCC2)Cl
InChI
InChI=1S/C13H20ClNO2/c1-10-11(14)12(16)17-13(10,2)9-15-7-5-3-4-6-8-15/h3-9H2,1-2H3
InChIKey
XGGSEAYTGROACB-UHFFFAOYSA-N
Compound name
5-(azepan-1-ylmethyl)-3-chloro-4,5-dimethylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.11826 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.12554 154.5
[M+Na]+ 280.10748 160.9
[M-H]- 256.11098 160.7
[M+NH4]+ 275.15208 172.2
[M+K]+ 296.08142 161.2
[M+H-H2O]+ 240.11552 147.7
[M+HCOO]- 302.11646 167.5
[M+CH3COO]- 316.13211 194.1
[M+Na-2H]- 278.09293 155.8
[M]+ 257.11771 151.4
[M]- 257.11881 151.4
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.