CID 843325

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

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC=C2C(=C1)N=C(O2)CC#N
InChI
InChI=1S/C9H6N2O/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKey
NGUJPJCKRWSDCS-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

140
Patents

158.04802 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.05530 129.8
[M+Na]+ 181.03724 142.7
[M-H]- 157.04074 133.0
[M+NH4]+ 176.08184 148.8
[M+K]+ 197.01118 139.1
[M+H-H2O]+ 141.04528 116.7
[M+HCOO]- 203.04622 150.6
[M+CH3COO]- 217.06187 143.3
[M+Na-2H]- 179.02269 138.8
[M]+ 158.04747 127.9
[M]- 158.04857 127.9
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