CID 46856481

1246651-99-9

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
CC1=CC(=CC2=C1NC(=O)CO2)Br
InChI
InChI=1S/C9H8BrNO2/c1-5-2-6(10)3-7-9(5)11-8(12)4-13-7/h2-3H,4H2,1H3,(H,11,12)
InChIKey
IYSDCEZFENKVMP-UHFFFAOYSA-N
Compound name
7-bromo-5-methyl-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.97385 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.981126 142.5
[M+Na]+ 263.963068 154.7
[M-H]- 239.966574 147.9
[M+NH4]+ 259.007673 161.9
[M+K]+ 279.937008 144.3
[M+H-H2O]+ 223.971110 142.6
[M+HCOO]- 285.972051 158.7
[M+CH3COO]- 299.987701 186.5
[M+Na-2H]- 261.948516 150.9
[M]+ 240.97330142 159.7
[M]- 240.97439858 159.7
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.