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

101
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 124.3
[M+Na]+ 168.04198 140.8
[M-H]- 144.04548 133.6
[M+NH4]+ 163.08658 140.0
[M+K]+ 184.01592 135.8
[M+H-H2O]+ 128.05002 114.2
[M+HCOO]- 190.05096 146.8
[M+CH3COO]- 204.06661 139.3
[M+Na-2H]- 166.02743 134.5
[M]+ 145.05221 124.3
[M]- 145.05331 124.3
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