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

34
Patents

172.06366 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07094 133.9
[M+Na]+ 195.05288 146.4
[M-H]- 171.05638 137.0
[M+NH4]+ 190.09748 152.5
[M+K]+ 211.02682 142.6
[M+H-H2O]+ 155.06092 120.6
[M+HCOO]- 217.06186 154.4
[M+CH3COO]- 231.07751 147.0
[M+Na-2H]- 193.03833 142.4
[M]+ 172.06311 132.4
[M]- 172.06421 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