CID 371950

Nsc646707

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C2C(=C1)C(=CN=CO2)O
InChI
InChI=1S/C9H7NO2/c11-8-5-10-6-12-9-4-2-1-3-7(8)9/h1-6,11H
InChIKey
JQHLFKBQDXRCFU-UHFFFAOYSA-N
Compound name
1,3-benzoxazepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 125.8
[M+Na]+ 184.03690 133.8
[M-H]- 160.04040 130.1
[M+NH4]+ 179.08150 143.4
[M+K]+ 200.01084 136.5
[M+H-H2O]+ 144.04494 120.7
[M+HCOO]- 206.04588 146.5
[M+CH3COO]- 220.06153 139.5
[M+Na-2H]- 182.02235 136.6
[M]+ 161.04713 124.0
[M]- 161.04823 124.0
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.