CID 60986690

3-[4-(chloromethyl)-1,3-oxazol-2-yl]benzonitrile

Structural Information

Molecular Formula
C11H7ClN2O
SMILES
C1=CC(=CC(=C1)C2=NC(=CO2)CCl)C#N
InChI
InChI=1S/C11H7ClN2O/c12-5-10-7-15-11(14-10)9-3-1-2-8(4-9)6-13/h1-4,7H,5H2
InChIKey
ACIOLUROVVRODE-UHFFFAOYSA-N
Compound name
3-[4-(chloromethyl)-1,3-oxazol-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.02469 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.031966 145.3
[M+Na]+ 241.013908 158.0
[M-H]- 217.017414 150.0
[M+NH4]+ 236.058513 161.8
[M+K]+ 256.987848 152.6
[M+H-H2O]+ 201.021950 131.7
[M+HCOO]- 263.022891 161.3
[M+CH3COO]- 277.038541 157.6
[M+Na-2H]- 238.999356 150.5
[M]+ 218.02414142 143.6
[M]- 218.02523858 143.6
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.