CID 11147793

1,3-benzoxazole-2-carbonitrile

Structural Information

Molecular Formula
C8H4N2O
SMILES
C1=CC=C2C(=C1)N=C(O2)C#N
InChI
InChI=1S/C8H4N2O/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H
InChIKey
WELHBLLMEXKKEH-UHFFFAOYSA-N
Compound name
1,3-benzoxazole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

105
Patents

144.03236 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.03964 125.6
[M+Na]+ 167.02158 138.9
[M-H]- 143.02508 129.0
[M+NH4]+ 162.06618 145.2
[M+K]+ 182.99552 135.5
[M+H-H2O]+ 127.02962 112.7
[M+HCOO]- 189.03056 146.7
[M+CH3COO]- 203.04621 139.5
[M+Na-2H]- 165.00703 135.1
[M]+ 144.03181 123.5
[M]- 144.03291 123.5
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