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

8
Patents

240.97385 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.98113 140.4
[M+Na]+ 263.96307 156.1
[M-H]- 239.96657 148.3
[M+NH4]+ 259.00767 162.8
[M+K]+ 279.93701 146.3
[M+H-H2O]+ 223.97111 141.0
[M+HCOO]- 285.97205 163.0
[M+CH3COO]- 299.98770 187.9
[M+Na-2H]- 261.94852 149.6
[M]+ 240.97330 164.1
[M]- 240.97440 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