CID 425336

1-prop-2-ynyl-3,5,7-triaza-1-azonia-adamantane, bromide

Structural Information

Molecular Formula
C9H15N4
SMILES
C#CC[N+]12CN3CN(C1)CN(C3)C2
InChI
InChI=1S/C9H15N4/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h1H,3-9H2/q+1
InChIKey
KWKDSUJSVOCURY-UHFFFAOYSA-N
Compound name
1-prop-2-ynyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

179.12967 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.13695 133.5
[M+Na]+ 202.11889 141.0
[M-H]- 178.12239 124.3
[M+NH4]+ 197.16349 152.7
[M+K]+ 218.09283 127.6
[M+H-H2O]+ 162.12693 121.9
[M+HCOO]- 224.12787 133.7
[M+CH3COO]- 238.14352 140.7
[M+Na-2H]- 200.10434 147.1
[M]+ 179.12912 127.3
[M]- 179.13022 127.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.