CID 6450422

3-(p-methyl)acrylonitrile

Structural Information

Molecular Formula
C13H21N
SMILES
C[C@H]1CC[C@@H](C[C@H]1/C=C/C#N)C(C)C
InChI
InChI=1S/C13H21N/c1-10(2)12-7-6-11(3)13(9-12)5-4-8-14/h4-5,10-13H,6-7,9H2,1-3H3/b5-4+/t11-,12-,13+/m0/s1
InChIKey
PVDKYSFEUBRCED-MFAXVDPOSA-N
Compound name
(E)-3-[(1R,2S,5S)-2-methyl-5-propan-2-ylcyclohexyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.1674 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.17468 147.5
[M+Na]+ 214.15662 157.7
[M+NH4]+ 209.20122 152.6
[M+K]+ 230.13056 147.8
[M-H]- 190.16012 142.3
[M+Na-2H]- 212.14207 149.1
[M]+ 191.16685 146.5
[M]- 191.16795 146.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.