CID 59114

2-chloroallylhexaminium chloride

Structural Information

Molecular Formula
C9H16ClN4
SMILES
C=C(C[N+]12CN3CN(C1)CN(C3)C2)Cl
InChI
InChI=1S/C9H16ClN4/c1-9(10)2-14-6-11-3-12(7-14)5-13(4-11)8-14/h1-8H2/q+1
InChIKey
TXFXRAXAKBMKQU-UHFFFAOYSA-N
Compound name
1-(2-chloroprop-2-enyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

215.10635 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.113626 143.0
[M+Na]+ 238.095568 146.9
[M-H]- 214.099074 133.2
[M+NH4]+ 233.140173 163.6
[M+K]+ 254.069508 138.3
[M+H-H2O]+ 198.103610 137.2
[M+HCOO]- 260.104551 141.2
[M+CH3COO]- 274.120201 150.3
[M+Na-2H]- 236.081016 156.5
[M]+ 215.10580142 142.3
[M]- 215.10689858 142.3
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