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]+ 200.16451 141.9
[M+Na]+ 222.14645 144.7
[M-H]- 198.14995 143.0
[M+NH4]+ 217.19105 157.9
[M+K]+ 238.12039 147.5
[M+H-H2O]+ 182.15449 136.1
[M+HCOO]- 244.15543 157.2
[M+CH3COO]- 258.17108 184.8
[M+Na-2H]- 220.13190 145.6
[M]+ 199.15668 136.0
[M]- 199.15778 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