CID 33676789

(5-phenylisoxazol-3-yl)acetonitrile

Structural Information

Molecular Formula
C11H8N2O
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)CC#N
InChI
InChI=1S/C11H8N2O/c12-7-6-10-8-11(14-13-10)9-4-2-1-3-5-9/h1-5,8H,6H2
InChIKey
BICUKMIASXFMGG-UHFFFAOYSA-N
Compound name
2-(5-phenyl-1,2-oxazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

184.06366 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.07094 137.8
[M+Na]+ 207.05288 148.8
[M-H]- 183.05638 142.3
[M+NH4]+ 202.09748 154.5
[M+K]+ 223.02682 145.2
[M+H-H2O]+ 167.06092 123.5
[M+HCOO]- 229.06186 158.0
[M+CH3COO]- 243.07751 150.2
[M+Na-2H]- 205.03833 144.3
[M]+ 184.06311 134.0
[M]- 184.06421 134.0
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