CID 21446703

7-(hydroxymethyl)azepan-2-one

Structural Information

Molecular Formula
C7H13NO2
SMILES
C1CCC(=O)NC(C1)CO
InChI
InChI=1S/C7H13NO2/c9-5-6-3-1-2-4-7(10)8-6/h6,9H,1-5H2,(H,8,10)
InChIKey
UYKSPIRIZXLWTM-UHFFFAOYSA-N
Compound name
7-(hydroxymethyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

143.09464 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.101916 126.1
[M+Na]+ 166.083858 129.5
[M-H]- 142.087364 126.2
[M+NH4]+ 161.128463 143.3
[M+K]+ 182.057798 132.0
[M+H-H2O]+ 126.091900 120.5
[M+HCOO]- 188.092841 142.6
[M+CH3COO]- 202.108491 170.6
[M+Na-2H]- 164.069306 130.4
[M]+ 143.09409142 117.3
[M]- 143.09518858 117.3
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