CID 5169132

Ethyl 2-(2-oxoazepan-1-yl)acetate

Structural Information

Molecular Formula
C10H17NO3
SMILES
CCOC(=O)CN1CCCCCC1=O
InChI
InChI=1S/C10H17NO3/c1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-8H2,1H3
InChIKey
DUMIQCQZFWRSNQ-UHFFFAOYSA-N
Compound name
ethyl 2-(2-oxoazepan-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

199.12085 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.128126 138.3
[M+Na]+ 222.110068 141.6
[M-H]- 198.113574 140.8
[M+NH4]+ 217.154673 154.8
[M+K]+ 238.084008 145.5
[M+H-H2O]+ 182.118110 131.9
[M+HCOO]- 244.119051 156.4
[M+CH3COO]- 258.134701 185.4
[M+Na-2H]- 220.095516 141.3
[M]+ 199.12030142 134.3
[M]- 199.12139858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe