CID 76967

4-ethenylbenzonitrile

Structural Information

Molecular Formula
C9H7N
SMILES
C=CC1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H7N/c1-2-8-3-5-9(7-10)6-4-8/h2-6H,1H2
InChIKey
SNTUCKQYWGHZPK-UHFFFAOYSA-N
Compound name
4-ethenylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2756
Patents

129.05785 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.065126 126.6
[M+Na]+ 152.047068 137.5
[M-H]- 128.050574 130.3
[M+NH4]+ 147.091673 146.7
[M+K]+ 168.021008 133.8
[M+H-H2O]+ 112.055110 115.0
[M+HCOO]- 174.056051 147.8
[M+CH3COO]- 188.071701 186.0
[M+Na-2H]- 150.032516 133.7
[M]+ 129.05730142 121.3
[M]- 129.05839858 121.3
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