CID 15847403

2-acetyl-1,5,6,7-tetrahydro-6-hydroxy-7-(hydroxymethyl)-4h-azepine-4-one

Structural Information

Molecular Formula
C9H13NO4
SMILES
CC(=O)C1=CC(=O)CC(C(N1)CO)O
InChI
InChI=1S/C9H13NO4/c1-5(12)7-2-6(13)3-9(14)8(4-11)10-7/h2,8-11,14H,3-4H2,1H3
InChIKey
OISIGIMXBVOALX-UHFFFAOYSA-N
Compound name
7-acetyl-3-hydroxy-2-(hydroxymethyl)-1,2,3,4-tetrahydroazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.08446 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.09174 138.8
[M+Na]+ 222.07368 146.0
[M+NH4]+ 217.11828 143.3
[M+K]+ 238.04762 144.8
[M-H]- 198.07718 136.6
[M+Na-2H]- 220.05913 140.6
[M]+ 199.08391 138.7
[M]- 199.08501 138.7
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

No patent data available for this compound.