CID 79361540

1-(3-hydroxy-3-methylbutyl)azepan-2-one

Structural Information

Molecular Formula
C11H21NO2
SMILES
CC(C)(CCN1CCCCCC1=O)O
InChI
InChI=1S/C11H21NO2/c1-11(2,14)7-9-12-8-5-3-4-6-10(12)13/h14H,3-9H2,1-2H3
InChIKey
WRDTYLDDOBYWRD-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-3-methylbutyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.15723 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.164506 141.9
[M+Na]+ 222.146448 144.7
[M-H]- 198.149954 143.0
[M+NH4]+ 217.191053 157.9
[M+K]+ 238.120388 147.5
[M+H-H2O]+ 182.154490 136.1
[M+HCOO]- 244.155431 157.2
[M+CH3COO]- 258.171081 184.8
[M+Na-2H]- 220.131896 145.6
[M]+ 199.15668142 136.0
[M]- 199.15777858 136.0
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

patents stripe