CID 9855503

51980-05-3

Structural Information

Molecular Formula
C10H9N
SMILES
C=CCC1=CC=C(C=C1)C#N
InChI
InChI=1S/C10H9N/c1-2-3-9-4-6-10(8-11)7-5-9/h2,4-7H,1,3H2
InChIKey
ULDJSHVPTSCBDW-UHFFFAOYSA-N
Compound name
4-prop-2-enylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

263
Patents

143.0735 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.080776 130.6
[M+Na]+ 166.062718 141.1
[M-H]- 142.066224 134.2
[M+NH4]+ 161.107323 150.3
[M+K]+ 182.036658 137.2
[M+H-H2O]+ 126.070760 118.9
[M+HCOO]- 188.071701 151.5
[M+CH3COO]- 202.087351 188.7
[M+Na-2H]- 164.048166 137.3
[M]+ 143.07295142 125.6
[M]- 143.07404858 125.6
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