CID 198263

51234-36-7

Structural Information

Molecular Formula
C16H11ClN2O
SMILES
CC(C#N)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O/c1-10(9-18)12-4-7-15-14(8-12)19-16(20-15)11-2-5-13(17)6-3-11/h2-8,10H,1H3
InChIKey
RBGOLZYAUJDSGL-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

282.056 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.063276 167.0
[M+Na]+ 305.045218 180.8
[M-H]- 281.048724 172.4
[M+NH4]+ 300.089823 182.1
[M+K]+ 321.019158 172.8
[M+H-H2O]+ 265.053260 152.9
[M+HCOO]- 327.054201 181.5
[M+CH3COO]- 341.069851 178.2
[M+Na-2H]- 303.030666 170.8
[M]+ 282.05545142 166.8
[M]- 282.05654858 166.8
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