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

111
Patents

144.03236 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.039636 125.6
[M+Na]+ 167.021578 138.9
[M-H]- 143.025084 129.0
[M+NH4]+ 162.066183 145.2
[M+K]+ 182.995518 135.5
[M+H-H2O]+ 127.029620 112.7
[M+HCOO]- 189.030561 146.7
[M+CH3COO]- 203.046211 139.5
[M+Na-2H]- 165.007026 135.1
[M]+ 144.03181142 123.5
[M]- 144.03290858 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