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]+ 244.15434 149.3
[M+Na]+ 266.13628 152.7
[M-H]- 242.13978 150.9
[M+NH4]+ 261.18088 163.9
[M+K]+ 282.11022 156.8
[M+H-H2O]+ 226.14432 143.6
[M+HCOO]- 288.14526 164.1
[M+CH3COO]- 302.16091 191.4
[M+Na-2H]- 264.12173 151.2
[M]+ 243.14651 145.6
[M]- 243.14761 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.