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 137.1
[M+Na]+ 222.07368 142.0
[M-H]- 198.07718 136.8
[M+NH4]+ 217.11828 152.0
[M+K]+ 238.04762 144.8
[M+H-H2O]+ 182.08172 131.6
[M+HCOO]- 244.08266 152.7
[M+CH3COO]- 258.09831 180.1
[M+Na-2H]- 220.05913 138.6
[M]+ 199.08391 130.9
[M]- 199.08501 130.9
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.