CID 3034748

Anatoxin-a

Structural Information

Molecular Formula
C10H15NO
SMILES
CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChI
InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1
InChIKey
SGNXVBOIDPPRJJ-PSASIEDQSA-N
Compound name
1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

152
References

1509
Patents

165.11537 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.122646 134.1
[M+Na]+ 188.104588 138.9
[M-H]- 164.108094 135.4
[M+NH4]+ 183.149193 154.7
[M+K]+ 204.078528 139.3
[M+H-H2O]+ 148.112630 129.3
[M+HCOO]- 210.113571 150.6
[M+CH3COO]- 224.129221 179.2
[M+Na-2H]- 186.090036 137.9
[M]+ 165.11482142 127.8
[M]- 165.11591858 127.8
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

patents stripe