CID 6446701

1-(5-(4-methylpiperidino)-2,4-pentadienylidene)-4-methylpiperidinium chloride sesquihydrate

Structural Information

Molecular Formula
C17H29N2
SMILES
CC1CCN(CC1)/C=C/C=C/C=[N+]2CCC(CC2)C
InChI
InChI=1S/C17H29N2/c1-16-6-12-18(13-7-16)10-4-3-5-11-19-14-8-17(2)9-15-19/h3-5,10-11,16-17H,6-9,12-15H2,1-2H3/q+1
InChIKey
KDNBLBKYICFCLN-UHFFFAOYSA-N
Compound name
4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.23306 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.24034 170.9
[M+Na]+ 284.22228 172.9
[M-H]- 260.22578 172.7
[M+NH4]+ 279.26688 184.4
[M+K]+ 300.19622 162.2
[M+H-H2O]+ 244.23032 164.3
[M+HCOO]- 306.23126 183.2
[M+CH3COO]- 320.24691 189.5
[M+Na-2H]- 282.20773 172.0
[M]+ 261.23251 160.6
[M]- 261.23361 160.6
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.