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]+ 258.125536 154.5
[M+Na]+ 280.107478 160.9
[M-H]- 256.110984 160.7
[M+NH4]+ 275.152083 172.2
[M+K]+ 296.081418 161.2
[M+H-H2O]+ 240.115520 147.7
[M+HCOO]- 302.116461 167.5
[M+CH3COO]- 316.132111 194.1
[M+Na-2H]- 278.092926 155.8
[M]+ 257.11771142 151.4
[M]- 257.11880858 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.