CID 220543

3-ethenylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

512
Patents

129.05785 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06513 126.6
[M+Na]+ 152.04707 137.5
[M-H]- 128.05057 130.3
[M+NH4]+ 147.09167 146.7
[M+K]+ 168.02101 133.8
[M+H-H2O]+ 112.05511 115.0
[M+HCOO]- 174.05605 147.8
[M+CH3COO]- 188.07170 186.0
[M+Na-2H]- 150.03252 133.7
[M]+ 129.05730 121.3
[M]- 129.05840 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