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

21
Patents

143.09464 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.10192 126.1
[M+Na]+ 166.08386 129.5
[M-H]- 142.08736 126.2
[M+NH4]+ 161.12846 143.3
[M+K]+ 182.05780 132.0
[M+H-H2O]+ 126.09190 120.5
[M+HCOO]- 188.09284 142.6
[M+CH3COO]- 202.10849 170.6
[M+Na-2H]- 164.06931 130.4
[M]+ 143.09409 117.3
[M]- 143.09519 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