CID 3045643

61015-31-4

Structural Information

Molecular Formula
C14H20N3
SMILES
C[N+]1(CCN(CC1)C2=CC=CC=C2)CCC#N
InChI
InChI=1S/C14H20N3/c1-17(11-5-8-15)12-9-16(10-13-17)14-6-3-2-4-7-14/h2-4,6-7H,5,9-13H2,1H3/q+1
InChIKey
JWTNOBXYJBYPNO-UHFFFAOYSA-N
Compound name
3-(1-methyl-4-phenylpiperazin-1-ium-1-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.16573 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.17301 152.8
[M+Na]+ 253.15495 160.5
[M-H]- 229.15845 154.9
[M+NH4]+ 248.19955 167.7
[M+K]+ 269.12889 149.8
[M+H-H2O]+ 213.16299 140.1
[M+HCOO]- 275.16393 166.6
[M+CH3COO]- 289.17958 195.7
[M+Na-2H]- 251.14040 159.8
[M]+ 230.16518 142.8
[M]- 230.16628 142.9
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.