CID 23006256

(5-(4-methylphenyl)-3-isoxazolyl)methanol

Structural Information

Molecular Formula
C11H11NO2
SMILES
CC1=CC=C(C=C1)C2=CC(=NO2)CO
InChI
InChI=1S/C11H11NO2/c1-8-2-4-9(5-3-8)11-6-10(7-13)12-14-11/h2-6,13H,7H2,1H3
InChIKey
YPDITGIFBYDNAC-UHFFFAOYSA-N
Compound name
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.07898 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 138.4
[M+Na]+ 212.068198 147.8
[M-H]- 188.071704 143.8
[M+NH4]+ 207.112803 156.8
[M+K]+ 228.042138 145.8
[M+H-H2O]+ 172.076240 131.8
[M+HCOO]- 234.077181 161.4
[M+CH3COO]- 248.092831 179.2
[M+Na-2H]- 210.053646 144.5
[M]+ 189.07843142 140.1
[M]- 189.07952858 140.1
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