CID 21126721

Db-260038

Structural Information

Molecular Formula
C16H11ClN2O
SMILES
C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)CCC#N)Cl
InChI
InChI=1S/C16H11ClN2O/c17-13-6-4-12(5-7-13)16-19-14-10-11(2-1-9-18)3-8-15(14)20-16/h3-8,10H,1-2H2
InChIKey
CZYZYPMEZOLYIW-UHFFFAOYSA-N
Compound name
3-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.056 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.063276 165.9
[M+Na]+ 305.045218 180.0
[M-H]- 281.048724 171.1
[M+NH4]+ 300.089823 181.1
[M+K]+ 321.019158 171.6
[M+H-H2O]+ 265.053260 151.6
[M+HCOO]- 327.054201 181.2
[M+CH3COO]- 341.069851 177.2
[M+Na-2H]- 303.030666 170.8
[M]+ 282.05545142 166.2
[M]- 282.05654858 166.2
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

No patent data available for this compound.