CID 6857948

1h-azepinium, hexahydro-1-(2-methyl-5-1h-hexahydroazepino-2,4-pentadienylidene)-, chloride, sesquihydrate

Structural Information

Molecular Formula
C18H31N2
SMILES
C/C(=C\C=C\N1CCCCCC1)/C=[N+]2CCCCCC2
InChI
InChI=1S/C18H31N2/c1-18(17-20-14-8-4-5-9-15-20)11-10-16-19-12-6-2-3-7-13-19/h10-11,16-17H,2-9,12-15H2,1H3/q+1
InChIKey
XURMLGZVVFQMIR-UHFFFAOYSA-N
Compound name
1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.24872 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.25600 173.6
[M+Na]+ 298.23794 173.9
[M-H]- 274.24144 177.4
[M+NH4]+ 293.28254 183.5
[M+K]+ 314.21188 169.0
[M+H-H2O]+ 258.24598 167.4
[M+HCOO]- 320.24692 183.4
[M+CH3COO]- 334.26257 200.8
[M+Na-2H]- 296.22339 173.5
[M]+ 275.24817 159.9
[M]- 275.24927 159.9
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.