CID 181752

1-(2-hydroxyethyl)azepan-2-one

Structural Information

Molecular Formula
C8H15NO2
SMILES
C1CCC(=O)N(CC1)CCO
InChI
InChI=1S/C8H15NO2/c10-7-6-9-5-3-1-2-4-8(9)11/h10H,1-7H2
InChIKey
KZJHLERAPCHKAI-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

157.11028 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.117556 129.3
[M+Na]+ 180.099498 132.8
[M-H]- 156.103004 130.6
[M+NH4]+ 175.144103 146.7
[M+K]+ 196.073438 135.8
[M+H-H2O]+ 140.107540 123.3
[M+HCOO]- 202.108481 147.0
[M+CH3COO]- 216.124131 175.9
[M+Na-2H]- 178.084946 133.7
[M]+ 157.10973142 122.7
[M]- 157.11082858 122.7
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