CID 126727

Homoanatoxin

Structural Information

Molecular Formula
C11H17NO
SMILES
CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2
InChI
InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1
InChIKey
VVMQRZZXKNDPOT-PSASIEDQSA-N
Compound name
1-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

179.13101 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.138286 138.6
[M+Na]+ 202.120228 143.0
[M-H]- 178.123734 139.8
[M+NH4]+ 197.164833 158.7
[M+K]+ 218.094168 143.2
[M+H-H2O]+ 162.128270 133.6
[M+HCOO]- 224.129211 154.8
[M+CH3COO]- 238.144861 182.1
[M+Na-2H]- 200.105676 141.9
[M]+ 179.13046142 132.6
[M]- 179.13155858 132.6
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