CID 207774

Nsc 123485

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1C2=CC=CC=C2CONO1
InChI
InChI=1S/C8H9NO2/c1-2-4-8-6-11-9-10-5-7(8)3-1/h1-4,9H,5-6H2
InChIKey
QPHUJOKGZXBPOE-UHFFFAOYSA-N
Compound name
1,5-dihydro-2,4,3-benzodioxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.06332 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 123.5
[M+Na]+ 174.05254 129.0
[M-H]- 150.05604 127.4
[M+NH4]+ 169.09714 139.7
[M+K]+ 190.02648 132.8
[M+H-H2O]+ 134.06058 118.0
[M+HCOO]- 196.06152 140.8
[M+CH3COO]- 210.07717 136.2
[M+Na-2H]- 172.03799 134.3
[M]+ 151.06277 118.8
[M]- 151.06387 118.8
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.