CID 59626944

5-(bromomethyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C9H8BrNO2
SMILES
CN1C2=C(C=CC(=C2)CBr)OC1=O
InChI
InChI=1S/C9H8BrNO2/c1-11-7-4-6(5-10)2-3-8(7)13-9(11)12/h2-4H,5H2,1H3
InChIKey
LUUQDSOABRXVSD-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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 140.4
[M+Na]+ 263.963068 156.1
[M-H]- 239.966574 148.3
[M+NH4]+ 259.007673 162.8
[M+K]+ 279.937008 146.3
[M+H-H2O]+ 223.971110 141.0
[M+HCOO]- 285.972051 163.0
[M+CH3COO]- 299.987701 187.9
[M+Na-2H]- 261.948516 149.6
[M]+ 240.97330142 164.1
[M]- 240.97439858 164.1
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

patents stripe