CID 5475987

1-(cis-3-chloroallyl)-3,5,7-triaza-1-azonia-adamantane chloride

Structural Information

Molecular Formula
C9H16ClN4
SMILES
C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl
InChI
InChI=1S/C9H16ClN4/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2H,3-9H2/q+1/b2-1+
InChIKey
LDLCEGCJYSDJLX-OWOJBTEDSA-N
Compound name
1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

62
References

11039
Patents

215.10635 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11363 142.7
[M+Na]+ 238.09557 147.1
[M-H]- 214.09907 132.9
[M+NH4]+ 233.14017 163.5
[M+K]+ 254.06951 138.0
[M+H-H2O]+ 198.10361 136.6
[M+HCOO]- 260.10455 142.0
[M+CH3COO]- 274.12020 150.2
[M+Na-2H]- 236.08102 157.3
[M]+ 215.10580 142.5
[M]- 215.10690 142.5
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