CID 40494

4-(oxiran-2-yl)benzonitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
C1C(O1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C9H7NO/c10-5-7-1-3-8(4-2-7)9-6-11-9/h1-4,9H,6H2
InChIKey
WLNIRLBZLAAEAQ-UHFFFAOYSA-N
Compound name
4-(oxiran-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
Patents

145.05276 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 133.2
[M+Na]+ 168.04198 147.5
[M+NH4]+ 163.08658 139.7
[M+K]+ 184.01592 139.5
[M-H]- 144.04548 137.1
[M+Na-2H]- 166.02743 141.0
[M]+ 145.05221 136.7
[M]- 145.05331 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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