CID 6452153

1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido(1,2-a)azepinium chloride

Structural Information

Molecular Formula
C16H23N2
SMILES
C1CCC2=[N+](CC1)CCCN2CC3=CC=CC=C3
InChI
InChI=1S/C16H23N2/c1-3-8-15(9-4-1)14-18-13-7-12-17-11-6-2-5-10-16(17)18/h1,3-4,8-9H,2,5-7,10-14H2/q+1
InChIKey
NONHYSTYFDVVPP-UHFFFAOYSA-N
Compound name
1-benzyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

454
Patents

243.18613 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.19341 159.9
[M+Na]+ 266.17535 162.7
[M-H]- 242.17885 164.3
[M+NH4]+ 261.21995 173.7
[M+K]+ 282.14929 156.8
[M+H-H2O]+ 226.18339 153.4
[M+HCOO]- 288.18433 174.3
[M+CH3COO]- 302.19998 188.6
[M+Na-2H]- 264.16080 166.5
[M]+ 243.18558 150.1
[M]- 243.18668 150.1
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

patents stripe