CID 83127

1-(hydroxymethyl)azepan-2-one

Structural Information

Molecular Formula
C7H13NO2
SMILES
C1CCC(=O)N(CC1)CO
InChI
InChI=1S/C7H13NO2/c9-6-8-5-3-1-2-4-7(8)10/h9H,1-6H2
InChIKey
QBUDWHWPQWURCC-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

200
Patents

143.09464 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.10192 127.0
[M+Na]+ 166.08386 135.3
[M+NH4]+ 161.12846 133.9
[M+K]+ 182.05780 132.1
[M-H]- 142.08736 127.1
[M+Na-2H]- 164.06931 131.4
[M]+ 143.09409 127.9
[M]- 143.09519 127.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe