CID 5816190

(2z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine

Structural Information

Molecular Formula
C18H19N2
SMILES
C1CCC(=N/C(=C\C2=CC=CC=C2)/C1)[N+]3=CC=CC=C3
InChI
InChI=1S/C18H19N2/c1-3-9-16(10-4-1)15-17-11-5-6-12-18(19-17)20-13-7-2-8-14-20/h1-4,7-10,13-15H,5-6,11-12H2/q+1/b17-15-
InChIKey
OFXAIEQPEVODMP-ICFOKQHNSA-N
Compound name
(2Z)-2-benzylidene-7-pyridin-1-ium-1-yl-3,4,5,6-tetrahydroazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.15482 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.16210 167.5
[M+Na]+ 286.14404 171.7
[M-H]- 262.14754 174.6
[M+NH4]+ 281.18864 179.5
[M+K]+ 302.11798 165.0
[M+H-H2O]+ 246.15208 160.3
[M+HCOO]- 308.15302 185.5
[M+CH3COO]- 322.16867 190.0
[M+Na-2H]- 284.12949 174.2
[M]+ 263.15427 159.0
[M]- 263.15537 159.0
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.