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 145.0
[M+Na]+ 214.15662 152.3
[M-H]- 190.16012 147.9
[M+NH4]+ 209.20122 163.1
[M+K]+ 230.13056 148.7
[M+H-H2O]+ 174.16466 133.4
[M+HCOO]- 236.16560 160.3
[M+CH3COO]- 250.18125 199.0
[M+Na-2H]- 212.14207 146.1
[M]+ 191.16685 137.0
[M]- 191.16795 137.0
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.