CID 2776518

4-(bromomethyl)-3-methyl-5-phenylisoxazole

Structural Information

Molecular Formula
C11H10BrNO
SMILES
CC1=NOC(=C1CBr)C2=CC=CC=C2
InChI
InChI=1S/C11H10BrNO/c1-8-10(7-12)11(14-13-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
KCGVZUOBUPWFJC-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-3-methyl-5-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

250.99458 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.00186 147.6
[M+Na]+ 273.98380 160.5
[M-H]- 249.98730 156.7
[M+NH4]+ 269.02840 168.0
[M+K]+ 289.95774 150.6
[M+H-H2O]+ 233.99184 147.3
[M+HCOO]- 295.99278 169.4
[M+CH3COO]- 310.00843 163.5
[M+Na-2H]- 271.96925 154.9
[M]+ 250.99403 168.4
[M]- 250.99513 168.4
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