CID 15887754

1,2,3,5-tetrahydro-4,1-benzoxazepin-2-one

Structural Information

Molecular Formula
C9H9NO2
SMILES
C1C2=CC=CC=C2NC(=O)CO1
InChI
InChI=1S/C9H9NO2/c11-9-6-12-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
PBQINQSJWPGZAX-UHFFFAOYSA-N
Compound name
1,5-dihydro-4,1-benzoxazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

163.06332 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07060 127.4
[M+Na]+ 186.05254 133.6
[M-H]- 162.05604 131.0
[M+NH4]+ 181.09714 144.6
[M+K]+ 202.02648 135.9
[M+H-H2O]+ 146.06058 122.0
[M+HCOO]- 208.06152 145.5
[M+CH3COO]- 222.07717 140.0
[M+Na-2H]- 184.03799 136.3
[M]+ 163.06277 122.2
[M]- 163.06387 122.2
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