CID 3045645

61015-32-5

Structural Information

Molecular Formula
C15H22N3
SMILES
CC1=CC=CC=C1N2CC[N+](CC2)(C)CCC#N
InChI
InChI=1S/C15H22N3/c1-14-6-3-4-7-15(14)17-9-12-18(2,13-10-17)11-5-8-16/h3-4,6-7H,5,9-13H2,1-2H3/q+1
InChIKey
PGQDKQXYMPKGHD-UHFFFAOYSA-N
Compound name
3-[1-methyl-4-(2-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.18137 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.18865 156.2
[M+Na]+ 267.17059 164.4
[M-H]- 243.17409 158.6
[M+NH4]+ 262.21519 170.9
[M+K]+ 283.14453 153.6
[M+H-H2O]+ 227.17863 143.7
[M+HCOO]- 289.17957 169.8
[M+CH3COO]- 303.19522 199.3
[M+Na-2H]- 265.15604 162.2
[M]+ 244.18082 147.0
[M]- 244.18192 147.0
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.