CID 12437710

(e)-3-(o-tolyl)acrylonitrile

Structural Information

Molecular Formula
C10H9N
SMILES
CC1=CC=CC=C1/C=C/C#N
InChI
InChI=1S/C10H9N/c1-9-5-2-3-6-10(9)7-4-8-11/h2-7H,1H3/b7-4+
InChIKey
RMDBHIHGJNGKDD-QPJJXVBHSA-N
Compound name
(E)-3-(2-methylphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

143.0735 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.080776 131.0
[M+Na]+ 166.062718 141.5
[M-H]- 142.066224 134.5
[M+NH4]+ 161.107323 150.7
[M+K]+ 182.036658 137.6
[M+H-H2O]+ 126.070760 119.2
[M+HCOO]- 188.071701 151.8
[M+CH3COO]- 202.087351 188.1
[M+Na-2H]- 164.048166 137.6
[M]+ 143.07295142 125.9
[M]- 143.07404858 125.9
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