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]+ 216.11363 143.0
[M+Na]+ 238.09557 146.9
[M-H]- 214.09907 133.2
[M+NH4]+ 233.14017 163.6
[M+K]+ 254.06951 138.3
[M+H-H2O]+ 198.10361 137.2
[M+HCOO]- 260.10455 141.2
[M+CH3COO]- 274.12020 150.3
[M+Na-2H]- 236.08102 156.5
[M]+ 215.10580 142.3
[M]- 215.10690 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