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

91
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

literature stripe

Patent stripe

patents stripe