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]+ 214.18016 146.4
[M+Na]+ 236.16210 147.9
[M-H]- 212.16560 147.2
[M+NH4]+ 231.20670 161.7
[M+K]+ 252.13604 151.0
[M+H-H2O]+ 196.17014 140.5
[M+HCOO]- 258.17108 160.6
[M+CH3COO]- 272.18673 186.1
[M+Na-2H]- 234.14755 149.2
[M]+ 213.17233 139.8
[M]- 213.17343 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.