CID 55290566

1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine

Structural Information

Molecular Formula
C6H11NO3
SMILES
CC12OCC(CO1)(CO2)N
InChI
InChI=1S/C6H11NO3/c1-5-8-2-6(7,3-9-5)4-10-5/h2-4,7H2,1H3
InChIKey
RWYSGSZSILQOIT-UHFFFAOYSA-N
Compound name
1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

145.0739 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.081176 124.5
[M+Na]+ 168.063118 130.8
[M-H]- 144.066624 123.5
[M+NH4]+ 163.107723 149.6
[M+K]+ 184.037058 133.7
[M+H-H2O]+ 128.071160 120.1
[M+HCOO]- 190.072101 135.7
[M+CH3COO]- 204.087751 137.1
[M+Na-2H]- 166.048566 141.7
[M]+ 145.07335142 127.7
[M]- 145.07444858 127.7
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