CID 20380686

1,3-benzoxazole-5-carbonitrile

Structural Information

Molecular Formula
C8H4N2O
SMILES
C1=CC2=C(C=C1C#N)N=CO2
InChI
InChI=1S/C8H4N2O/c9-4-6-1-2-8-7(3-6)10-5-11-8/h1-3,5H
InChIKey
XQDAKZJVIKDSCF-UHFFFAOYSA-N
Compound name
1,3-benzoxazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

144.03236 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe