CID 270015

5-(p-tolyl)isoxazole

Structural Information

Molecular Formula
C10H9NO
SMILES
CC1=CC=C(C=C1)C2=CC=NO2
InChI
InChI=1S/C10H9NO/c1-8-2-4-9(5-3-8)10-6-7-11-12-10/h2-7H,1H3
InChIKey
BJVLLTZZYAWHGW-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

159.06842 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 129.9
[M+Na]+ 182.05764 139.4
[M-H]- 158.06114 136.5
[M+NH4]+ 177.10224 150.0
[M+K]+ 198.03158 138.1
[M+H-H2O]+ 142.06568 123.3
[M+HCOO]- 204.06662 154.5
[M+CH3COO]- 218.08227 144.9
[M+Na-2H]- 180.04309 137.8
[M]+ 159.06787 131.3
[M]- 159.06897 131.3
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.