CID 322968

Prima-1

Structural Information

Molecular Formula
C9H15NO3
SMILES
C1CN2CCC1C(=O)C2(CO)CO
InChI
InChI=1S/C9H15NO3/c11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h7,11-12H,1-6H2
InChIKey
RFBVBRVVOPAAFS-UHFFFAOYSA-N
Compound name
2,2-bis(hydroxymethyl)-1-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

86
References

1012
Patents

185.1052 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 141.3
[M+Na]+ 208.09442 146.8
[M-H]- 184.09792 134.4
[M+NH4]+ 203.13902 165.0
[M+K]+ 224.06836 144.3
[M+H-H2O]+ 168.10246 137.1
[M+HCOO]- 230.10340 149.7
[M+CH3COO]- 244.11905 151.2
[M+Na-2H]- 206.07987 152.3
[M]+ 185.10465 142.0
[M]- 185.10575 142.0
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