CID 46936

Methyl-(phenylcyanomethyl)-diethylammonium iodide

Structural Information

Molecular Formula
C13H19N2
SMILES
CC[N+](C)(CC)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C13H19N2/c1-4-15(3,5-2)13(11-14)12-9-7-6-8-10-12/h6-10,13H,4-5H2,1-3H3/q+1
InChIKey
QHTWBUAXEOIUNF-UHFFFAOYSA-N
Compound name
[cyano(phenyl)methyl]-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.15483 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.16211 151.9
[M+Na]+ 226.14405 159.5
[M-H]- 202.14755 156.1
[M+NH4]+ 221.18865 169.3
[M+K]+ 242.11799 151.9
[M+H-H2O]+ 186.15209 141.7
[M+HCOO]- 248.15303 170.9
[M+CH3COO]- 262.16868 198.5
[M+Na-2H]- 224.12950 159.1
[M]+ 203.15428 146.4
[M]- 203.15538 146.4
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.