CID 137698555

Tert-butyl 2-(3-hydroxy-2-oxoazepan-1-yl)acetate

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(C)(C)OC(=O)CN1CCCCC(C1=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-10(15)8-13-7-5-4-6-9(14)11(13)16/h9,14H,4-8H2,1-3H3
InChIKey
XMZBNDPTJNSBBU-UHFFFAOYSA-N
Compound name
tert-butyl 2-(3-hydroxy-2-oxoazepan-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.14706 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.154336 149.3
[M+Na]+ 266.136278 152.7
[M-H]- 242.139784 150.9
[M+NH4]+ 261.180883 163.9
[M+K]+ 282.110218 156.8
[M+H-H2O]+ 226.144320 143.6
[M+HCOO]- 288.145261 164.1
[M+CH3COO]- 302.160911 191.4
[M+Na-2H]- 264.121726 151.2
[M]+ 243.14651142 145.6
[M]- 243.14760858 145.6
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.