CID 121521986

Tert-butyl 2-(azepan-4-yl)acetate hydrochloride

Structural Information

Molecular Formula
C12H23NO2
SMILES
CC(C)(C)OC(=O)CC1CCCNCC1
InChI
InChI=1S/C12H23NO2/c1-12(2,3)15-11(14)9-10-5-4-7-13-8-6-10/h10,13H,4-9H2,1-3H3
InChIKey
JIKUZTNTAQWSLL-UHFFFAOYSA-N
Compound name
tert-butyl 2-(azepan-4-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.17288 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.180156 146.4
[M+Na]+ 236.162098 147.9
[M-H]- 212.165604 147.2
[M+NH4]+ 231.206703 161.7
[M+K]+ 252.136038 151.0
[M+H-H2O]+ 196.170140 140.5
[M+HCOO]- 258.171081 160.6
[M+CH3COO]- 272.186731 186.1
[M+Na-2H]- 234.147546 149.2
[M]+ 213.17233142 139.8
[M]- 213.17342858 139.8
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.