CID 12279151

3-(1,2-benzoxazol-3-yl)propanenitrile

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1=CC=C2C(=C1)C(=NO2)CCC#N
InChI
InChI=1S/C10H8N2O/c11-7-3-5-9-8-4-1-2-6-10(8)13-12-9/h1-2,4,6H,3,5H2
InChIKey
UVECZJOMLAWTEK-UHFFFAOYSA-N
Compound name
3-(1,2-benzoxazol-3-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

172.06366 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.070936 133.9
[M+Na]+ 195.052878 146.4
[M-H]- 171.056384 137.0
[M+NH4]+ 190.097483 152.5
[M+K]+ 211.026818 142.6
[M+H-H2O]+ 155.060920 120.6
[M+HCOO]- 217.061861 154.4
[M+CH3COO]- 231.077511 147.0
[M+Na-2H]- 193.038326 142.4
[M]+ 172.06311142 132.4
[M]- 172.06420858 132.4
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