CID 165468704

Tert-butyl 6-acetyl-1,4-oxazepane-4-carboxylate

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(=O)C1CN(CCOC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO4/c1-9(14)10-7-13(5-6-16-8-10)11(15)17-12(2,3)4/h10H,5-8H2,1-4H3
InChIKey
IXYMSGALBOKTRC-UHFFFAOYSA-N
Compound name
tert-butyl 6-acetyl-1,4-oxazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.14706 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.154336 147.6
[M+Na]+ 266.136278 150.5
[M-H]- 242.139784 150.9
[M+NH4]+ 261.180883 161.4
[M+K]+ 282.110218 156.4
[M+H-H2O]+ 226.144320 141.6
[M+HCOO]- 288.145261 162.2
[M+CH3COO]- 302.160911 193.0
[M+Na-2H]- 264.121726 150.5
[M]+ 243.14651142 145.2
[M]- 243.14760858 145.2
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.