CID 82074664

2-(5-cyclopropylisoxazol-3-yl)acetonitrile

Structural Information

Molecular Formula
C8H8N2O
SMILES
C1CC1C2=CC(=NO2)CC#N
InChI
InChI=1S/C8H8N2O/c9-4-3-7-5-8(11-10-7)6-1-2-6/h5-6H,1-3H2
InChIKey
ITZAIDIQTXXFDJ-UHFFFAOYSA-N
Compound name
2-(5-cyclopropyl-1,2-oxazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

148.06366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.070936 125.1
[M+Na]+ 171.052878 141.5
[M-H]- 147.056384 132.6
[M+NH4]+ 166.097483 140.8
[M+K]+ 187.026818 136.4
[M+H-H2O]+ 131.060920 114.1
[M+HCOO]- 193.061861 146.9
[M+CH3COO]- 207.077511 189.9
[M+Na-2H]- 169.038326 133.4
[M]+ 148.06311142 125.6
[M]- 148.06420858 125.6
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